抗痛素

抗痛素 基本信息
CAS号 37691-11-5 分子式 C27H44N10O6
分子量 604.70200 精确质量  604.34500
PSA  277.50000 LogP  2.64660

基本信息 展开↓

CAS号:
37691-11-5
3D弹球模型:
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分子式:
C27H44N10O6
分子量:
604.70200
中文名称:
抗痛素
英文名称:
ANTIPAIN HYDROCHLORIDE DIHYDRATE
中文别名:
抗痛素;
抗蛋白酶,2HCl;
抗蛋白酶
英文别名:
ANTIPAIN HYDROCHLORIDE DIHYDRATE;
Phe-co-Arg-Val-L-Arg-h;
N2-[[(1-carboxyphenethyl)amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-L-valinamide;
N2-[[(1-Carboxy-2-phenylethyl)amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-L-valinamide;
4-((aminoiminomethyl)amino)-1-formylbutyl)
精确分子量/精确质量:
604.34500
极性分子表面积/PSA:
277.50000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00135959
EINECS:
253-631-0
PubChem:
24846788
BRN:
6837629
InChI:
The Key: SDNYTAYICBFYFH-UHFFFAOYSA-N

物化性质展开↓

密度:
1.38 g/cm3
折射率:
1.631

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YV9350700
CHEMICAL NAME :
L-Valinamide, N(sup 2)-(((1-carboxy-2-phenylethyl)amino)carbonyl)-L-argin yl-N-(4- ((aminoiminomethyl)amino)-1-formylbutyl)-
CAS REGISTRY NUMBER :
37691-11-5
LAST UPDATED :
199607
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C27-H44-N10-O6
MOLECULAR WEIGHT :
604.81

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PPTCBY Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. (Japan Scientific Soc. Press, 6-2-10 Hongo, Bunkyo-ku, Tokyo 113, Japan) 1st- 1971- Volume(issue)/page/year: 6,57,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PPTCBY Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. (Japan Scientific Soc. Press, 6-2-10 Hongo, Bunkyo-ku, Tokyo 113, Japan) 1st- 1971- Volume(issue)/page/year: 6,57,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
187 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PPTCBY Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. (Japan Scientific Soc. Press, 6-2-10 Hongo, Bunkyo-ku, Tokyo 113, Japan) 1st- 1971- Volume(issue)/page/year: 6,57,1976 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intrauterine
DOSE :
4838 mg/kg
SEX/DURATION :
female 5 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
REFERENCE :
JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 73,385,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravaginal
DOSE :
3600 ug/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - mating performance (e.g. # sperm positive females per # females mated; # copulations per # estrus cycles)
REFERENCE :
BIREBV Biology of Reproduction. (Soc. for the Study of Reproduction, 309 W. Clark St., Champaign, IL 61820) V.1- 1969- Volume(issue)/page/year: 20,1045,1979
毒理学数据:

1、急性毒性:小鼠经口LD50>500 mg/kg

             小鼠皮下LD50>500 mg/kg

小鼠注射LD50187 mg/kg

分子结构与计算化学数据展开↓

计算化学数据


1、   疏水参数计算参考值(XlogP):-2.7

2、   氢键供体数量:9

3、   氢键受体数量:12

4、   可旋转化学键数量:19

5、   拓扑分子极性表面积(TPSA):283

6、   重原子数量:43

7、   表面电荷:0

8、   复杂度:975

9、   同位素原子数量:0

10、   确定原子立构中心数量:4

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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