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CAS 137862-87-4 Valsartan Related Compound A molecular structure lightbox
CAS RN: 137862-87-4

Valsartan Related Compound A

  • Product code: SSC-047509
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 137862-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

137862-87-4 / (2R)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid

Standard CAS: 137862-87-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137862-87-4
Multi CAS
No
Molecular Formula
C24H29N5O3
Molecular Weight
435.500000
Exact Mass
435.227040
SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@H](C(C)C)C(=O)O
InChI
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m1/s1
InChIKey
ACWBQPMHZXGDFX-JOCHJYFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
121.39
TPSA
112.07

LogP / Solubility

WLOGP
4.16
MLOGP
3.69
XLogP3
4.4
Consensus LogP
4.08
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H336 (50%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361d (50%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P271, P280, P304+P340, P318, P319, P403+P233, P405, and P501

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