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CAS 122483-84-5 Angiotensin I/II (3-7) molecular structure lightbox
CAS RN: 122483-84-5

Angiotensin I/II (3-7)

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260202 50mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINA896111
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122483-84-5 / (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

Standard CAS: 122483-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122483-84-5
Multi CAS
No
Molecular Formula
C31H45N7O7
Molecular Weight
627.700000
Exact Mass
627.338047
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C31H45N7O7/c1-5-18(4)26(37-27(40)22(35-28(41)25(32)17(2)3)13-19-8-10-21(39)11-9-19)29(42)36-23(14-20-15-33-16-34-20)30(43)38-12-6-7-24(38)31(44)45/h8-11,15-18,22-26,39H,5-7,12-14,32H2,1-4H3,(H,33,34)(H,35,41)(H,36,42)(H,37,40)(H,44,45)/t18-,22-,23-,24-,25-,26-/m0/s1
InChIKey
DUEUCUPESSMDMI-VVKHCXNMSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
11
Fraction Csp3
0.55
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
7
Molar refractivity
164.53
TPSA
219.84

LogP / Solubility

WLOGP
0.46
MLOGP
0.46
XLogP3
-0.4
Consensus LogP
0.17
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
Class (SILICOS-IT)
Slightly soluble

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)
-6.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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