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CAS 484-42-4 ANGIOTENSIN I, HUMAN molecular structure lightbox
CAS RN: 484-42-4

ANGIOTENSIN I, HUMAN

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Batchno.20260508 1mg / 5mg / 10mg / 25mg / 100mg Confirm by inquiry Hebei, Shanghai Inquiry
  • Product code: starshine_CAS484-42-4
  • Purity/Analytical Methods: >99.0%
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484-42-4 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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

Standard CAS: 484-42-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
484-42-4
Multi CAS
Yes
Molecular Formula
C62H89N17O14
Molecular Weight
1296.500000
Exact Mass
1295.677491
InChI
InChI=1S/C62H89N17O14/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/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)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
InChIKey
ORWYRWWVDCYOMK-HBZPZAIKSA-N

Computed Properties

Structural Parameters

Heavy atom count
93
Aromatic heavy atom count
22
Fraction Csp3
0.52
Rotatable bonds
37
H-bond acceptors
16
H-bond donors
16
Molar refractivity
338.24
TPSA
495.72

LogP / Solubility

WLOGP
-1.33
MLOGP
-1.04
XLogP3
-1.1
Consensus LogP
-1.16
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.42
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)
-11.58

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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