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CAS 1279026-26-4 BENAZEPRIL-D5 HYDROCHLORIDE molecular structure lightbox
CAS RN: 1279026-26-4

BENAZEPRIL-D5 HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250830 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1279026-26-4
  • Purity/Analytical Methods: >99.0%
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1279026-26-4 / 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride

Standard CAS: 1279026-26-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1279026-26-4
Multi CAS
No
Molecular Formula
C24H29ClN2O5
Molecular Weight
466.000000
Exact Mass
465.207884
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)OCC)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O)[2H])[2H].Cl
InChI
InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/t19-,20-;/m0./s1/i3D,4D,5D,8D,9D;
InChIKey
VPSRQEHTHIMDQM-KFAZQMGHSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
124.11
TPSA
95.94

LogP / Solubility

WLOGP
2.99
MLOGP
2.67
XLogP3
2.99
Consensus LogP
2.88
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
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)
-3.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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