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CAS 137863-90-2 Valsartan cyano analog methyl ester molecular structure lightbox
CAS RN: 137863-90-2

Valsartan cyano analog methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS137863-90-2
  • Purity/Analytical Methods: >99.0%
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137863-90-2 / methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

Standard CAS: 137863-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137863-90-2
Multi CAS
No
Molecular Formula
C25H30N2O3
Molecular Weight
406.500000
Exact Mass
406.225643
SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C#N)[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C25H30N2O3/c1-5-6-11-23(28)27(24(18(2)3)25(29)30-4)17-19-12-14-20(15-13-19)22-10-8-7-9-21(22)16-26/h7-10,12-15,18,24H,5-6,11,17H2,1-4H3/t24-/m0/s1
InChIKey
SUQNCOFVJNHEKQ-DEOSSOPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
117.31
TPSA
70.4

LogP / Solubility

WLOGP
4.94
MLOGP
4.37
XLogP3
5.2
Consensus LogP
4.84
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

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

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