ciosporin

物化性质

外观与性状：

从-15℃的丙酮得白色针状结晶，熔点148～151℃，[α]D20-244°(C=0.6，氯仿)。溶于甲醇、乙醇、丙酮、乙醚或氯仿，微溶于水及饱和碳氢化合物。急性毒性LD50小鼠，大鼠，兔子(mg/kg)：107，25，＞10静脉注射；2329，1480，＞1000口服。

密度：

1.016±0.06 g/cm3

熔点：

137-140 °C (decomp)

沸点：

1293.8±65.0 °C

闪点：

736.3±34.3 °C

水溶解性：

Very Soluble (1000 g/L)

蒸汽密度：

0 Torr

存储条件/存储方法：

2-8°C

稳定性相关：

从-15℃的丙酮得白色针状结晶，熔点148～151℃，[α]_D²⁰-244°(C=0.6，氯仿)。溶于甲醇、乙醇、丙酮、乙醚或氯仿，微溶于水及饱和碳氢化合物。急性毒性LD₅₀小鼠，大鼠，兔子(mg/kg)：107，25，＞10静脉注射；2329，1480，＞1000口服。

其它信息：

1. 性状：白色针状结晶，从－15℃的丙酮中得到。

2. 密度（g/cm³ ，25 ºC）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：148-151

5. 沸点（ºC）：未确定

6. 沸点（ºC,5.2kPa）：未确定

7. 折射率（°）：未确定

8. 闪点（℉）：未确定

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,25ºC）：未确定

12. 饱和蒸气压（kPa,60ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值（25℃）：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性(mg/mL)：溶于甲醇、乙醇、丙酮、乙醚或氯仿，微溶于水。

安全信息

外观与性状：

从-15℃的丙酮得白色针状结晶，熔点148～151℃，[α]D20-244°(C=0.6，氯仿)。溶于甲醇、乙醇、丙酮、乙醚或氯仿，微溶于水及饱和碳氢化合物。急性毒性LD50小鼠，大鼠，兔子(mg/kg)：107，25，＞10静脉注射；2329，1480，＞1000口服。

密度：

1.016±0.06 g/cm3

熔点：

137-140 °C (decomp)

沸点：

1293.8±65.0 °C

闪点：

736.3±34.3 °C

水溶解性：

Very Soluble (1000 g/L)

蒸汽密度：

0 Torr

存储条件/存储方法：

2-8°C

稳定性相关：

从-15℃的丙酮得白色针状结晶，熔点148～151℃，[α]_D²⁰-244°(C=0.6，氯仿)。溶于甲醇、乙醇、丙酮、乙醚或氯仿，微溶于水及饱和碳氢化合物。急性毒性LD₅₀小鼠，大鼠，兔子(mg/kg)：107，25，＞10静脉注射；2329，1480，＞1000口服。

其它信息：

1. 性状：白色针状结晶，从－15℃的丙酮中得到。

2. 密度（g/cm³ ，25 ºC）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：148-151

5. 沸点（ºC）：未确定

6. 沸点（ºC,5.2kPa）：未确定

7. 折射率（°）：未确定

8. 闪点（℉）：未确定

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,25ºC）：未确定

12. 饱和蒸气压（kPa,60ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值（25℃）：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性(mg/mL)：溶于甲醇、乙醇、丙酮、乙醚或氯仿，微溶于水。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

GZ4120000

CHEMICAL NAME :

Cyclosporin A

CAS REGISTRY NUMBER :

59865-13-3

LAST UPDATED :

199801

DATA ITEMS CITED :

35

MOLECULAR FORMULA :

C62-H111-N11-O12

MOLECULAR WEIGHT :

1202.84

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

1911 mg/kg/91W-I

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold Behavioral - coma Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

62500 ug/kg/5D-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - other changes Nutritional and Gross Metabolic - body temperature increase

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

20 mg/kg/2D-I

TOXIC EFFECTS :

Behavioral - headache Vascular - acute arterial occlusion Lungs, Thorax, or Respiration - cyanosis

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human

DOSE/DURATION :

12 mg/kg

TOXIC EFFECTS :

Vascular - BP elevation not characterized in autonomic section Endocrine - antidiuresis

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

30 mg/kg/4D-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis)

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1480 mg/kg

TOXIC EFFECTS :

Behavioral - muscle contraction or spasticity Gastrointestinal - hypermotility, diarrhea Skin and Appendages - hair

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

147 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

286 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

24 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2329 mg/kg

TOXIC EFFECTS :

Behavioral - muscle contraction or spasticity Gastrointestinal - hypermotility, diarrhea Skin and Appendages - hair

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

96 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

>1 gm/kg

TOXIC EFFECTS :

Behavioral - muscle contraction or spasticity Gastrointestinal - hypermotility, diarrhea Skin and Appendages - hair

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

10 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

140 mg/kg/14D-I

TOXIC EFFECTS :

Endocrine - changes in spleen weight Blood - changes in spleen

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

350 mg/kg/7D-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - other changes in urine composition Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - multiple enzyme effects

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

800 mg/kg/10D-I

TOXIC EFFECTS :

Behavioral - food intake (animal) Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

420 mg/kg/28D-I

TOXIC EFFECTS :

Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Musculoskeletal - other changes

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

700 mg/kg/28D-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - other changes in urine composition

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

210 mg/kg/14D-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - renal function tests depressed Kidney, Ureter, Bladder - other changes in urine composition Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other transferases

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1200 mg/kg/40D-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - other changes in urine composition Biochemical - Metabolism (Intermediary) - amino acids (including renal excretion) Biochemical - Metabolism (Intermediary) - Plasma proteins not involving coagulation

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

140 mg/kg/7D-I

TOXIC EFFECTS :

Vascular - BP elevation not characterized in autonomic section Vascular - regional or general arteriolar or venous dilation

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

60 mg/kg/3D-I

TOXIC EFFECTS :

Vascular - BP elevation not characterized in autonomic section Vascular - structural changes in vessels Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

259 mg/kg/2W-C

TOXIC EFFECTS :

Tumorigenic - Carcinogenic by RTECS criteria Blood - lymphoma, including Hodgkin's disease

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

166 mg/kg

SEX/DURATION :

male 45 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - other effects on male Reproductive - Fertility - male fertility index (e.g. # males impregnating females per # males exposed to fertile nonpregnant females)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

420 mg/kg

SEX/DURATION :

male 14 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

560 mg/kg

SEX/DURATION :

male 14 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct Reproductive - Paternal Effects - other effects on male

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

90 mg/kg

SEX/DURATION :

female 6-8 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetal death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

50 mg/kg

SEX/DURATION :

female 12 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

210 mg/kg

SEX/DURATION :

female 14 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Maternal Effects - ovaries, fallopian tubes Reproductive - Fertility - other measures of fertility

MUTATION DATA

TYPE OF TEST :

Sister chromatid exchange

TEST SYSTEM :

Human Lymphocyte

DOSE/DURATION :

1 mg/L

REFERENCE :

IGAYAY Igaku No Ayumi. Progress in Medicine. (Ishiyaku Shuppan K.K., 1-7-10, Honkomagom, Bunkyo-ku, Tokyo, Japan) V.1- 1946- Volume(issue)/page/year: 134,403,1985 *** REVIEWS *** IARC Cancer Review:Human Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 50,77,1990 IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 50,77,1990 IARC Cancer Review:Group 1 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 50,77,1990

毒理学数据：

小鼠，大鼠，兔子静脉注射LD50(mg/kg):107、25、＞10;经口：2329、1480、＞1000。

生态数据：

对水是稍微危害的，若无政府许可，勿将材料排入周围环境。

MSDS

Cyclosporin ARevision number: 5
SAFETY DATA SHEET
Section1. IDENTIFICATION
Product name:Cyclosporin A
Revision number:5
Section2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDSNot classified
HEALTH HAZARDS
Acute toxicity (Oral)Category 4
Category 1A
Carcinogenicity
Reproductive toxicityCategory 1B
Reproductive toxicity (Effects on or via lactation) Additional category for effects on or via lactation
ENVIRONMENTAL HAZARDSNot classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal wordDanger
Hazard statementsHarmful if swallowed
May cause cancer
May damage fertility or the unborn child
May cause harm to breast-fed children
Precautionary statements:
Obtain special instructions before use.
[Prevention]
Do not handle until all safety precautions have been read and understood.
Do not breathe dust/fume/gas/mist/vapours/spray.
Avoid contact during pregnancy/while nursing.
Do not eat, drink or smoke when using this product.
Wash hands thoroughly after handling.
Use personal protective equipment as required.
[Response]IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
IF exposed or concerned: Get medical advice/attention.
[Storage]Store locked up.
[Disposal]Dispose of contents/container through a waste management company authorized by
the local government.
Section3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance
Substance/mixture:
Cyclosporin A
Section3. COMPOSITION/INFORMATION ON INGREDIENTS
Components:Cyclosporin A
Percent:>97.0%(LC)(N)
CAS Number:59865-13-3
Synonyms:Cyclosporin
Chemical Formula:C62H111N11O12
Section4. FIRST AID MEASURES
Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention.
Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. Get medical advice/attention.
Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Get medical advice/attention.
Ingestion:Get medical advice/attention.Rinse mouth.
Protection of first-aiders:A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.
Section5. FIRE-FIGHTING MEASURES
Suitable extinguishingDry chemical, foam, water spray, carbon dioxide.
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical:generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:
Section6. ACCIDENTAL RELEASE MEASURES
Use extra personal protective equipment (P3 filter respirator for toxic particles). Keep
Personal precautions,
protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
emergency procedures: be controlled around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.
Section7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a closed system if possible. Use a local exhaust if dust or aerosol will be
generated.
Advice on safe handling: Avoid all contact!
Conditions for safe storage, including any
incompatibilities
Storage conditions:Keep container tightly closed. Store in a refrigerator.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Heat-sensitive
Comply with laws.
Packaging material:
Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls:Install a closed system or local exhaust. Also install safety shower and eye bath.
Cyclosporin A
Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Personal protective equipment
Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
etc. Use respirators approved under appropriate government standards and follow
local and national regulations.
Hand protection:Impervious gloves.
Safety goggles. A face-shield, if the situation requires.
Eye protection:
Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.
Section9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C):Solid
Crystal- Powder
Form:
Colour:White - Almost white
No data available
Odour:
pH: No data available
Melting point/freezing point:151°C
Boiling point/range:No data available
Flash point:No data available
Flammability or explosive
limits:
Lower:No data available
Upper:No data available
Relative density:No data available
Solubility(ies):
[Water]No data available
[Other solvents]
Very soluble:Methanol, Ether, Acetone, Ethanol
Soluble:Chloroform
Log Pow:2.92
Section10. STABILITY AND REACTIVITY
Chemical stability:Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
products:
Section11. TOXICOLOGICAL INFORMATION
Acute Toxicity:orl-rat LD50:1480 mg/kg
ipr-rat LD50:147 mg/kg
scu-rat LD50:286 mg/kg
ivn-rat LD50:24 mg/kg
Skin corrosion/irritation: No data available
Serious eyeNo data available
damage/irritation:
Germ cell mutagenicity: sce-hmn-lym 1 mg/L
oms-hmn-lym 50 mg/L
Carcinogenicity:orl-man TDLo:259 mg/kg/2W-C
IARC =Group 1 (Carcinogenic to humans)
NTP =a (Known to be carcinogens)
No data available
Reproductive toxicity:
RTECS Number:GZ4120000
Section12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish:No data available
Crustacea:No data available
Cyclosporin A
Section12. ECOLOGICAL INFORMATION
Algae:No data available
Persistence / degradability: No data available
BioaccumulativeNo data available
potential(BCF):
Mobility in soil
2.92
Log Pow:
Soil adsorption (Koc):No data available
No data available
Henry's Law
constant(PaM3/mol):
Section13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.
Section14. TRANSPORT INFORMATION
Does not correspond to the classification standard of the United Nations
Hazards Class:
UN-No:Not listed
Section15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.
SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

计算化学数据

1、 疏水参数计算参考值（XlogP）：7.5

2、 氢键供体数量：5

3、 氢键受体数量：12

4、 可旋转化学键数量：15

5、 互变异构体数量：16

6、 拓扑分子极性表面积（TPSA）：279

7、 重原子数量：85

8、 表面电荷：0

9、 复杂度： 2330

10、同位素原子数量：0

11、确定原子立构中心数量：12

12、不确定原子立构中心数量：0

13、确定化学键立构中心数量：1

14、不确定化学键立构中心数量：0

15、共价键单元数量：1