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CAS 70937-97-2 ANGIOTENSIN I HUMAN ACETATE HYDRATE molecular structure lightbox
CAS RN: 70937-97-2

ANGIOTENSIN I HUMAN ACETATE HYDRATE

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  • Product code: starshine_CAS70937-97-2
  • Purity/Analytical Methods: >99.0%
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70937-97-2 / acetic acid;2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid;hydrate

Standard CAS: 70937-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70937-97-2
Multi CAS
Yes
Molecular Formula
C64H95N17O17
Molecular Weight
1374.500000
Exact Mass
1373.709185
InChI
InChI=1S/C62H89N17O14.C2H4O2.H2O/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3;1-2(3)4;/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68);1H3,(H,3,4);1H2
InChIKey
GQMWNZUFNXZMDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
98
Aromatic heavy atom count
22
Fraction Csp3
0.52
Rotatable bonds
37
H-bond acceptors
17
H-bond donors
17
Molar refractivity
355.17
TPSA
564.52

LogP / Solubility

WLOGP
-2.07
MLOGP
-1.68
XLogP3
-2.07
Consensus LogP
-1.94
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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