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CAS 1279033-05-4 BENAZEPRILAT-D5 molecular structure lightbox
CAS RN: 1279033-05-4

BENAZEPRILAT-D5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251031 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1279033-05-4
  • Purity/Analytical Methods: >99.0%
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1279033-05-4 / (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid

Standard CAS: 1279033-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1279033-05-4
Multi CAS
No
Molecular Formula
C22H24N2O5
Molecular Weight
401.500000
Exact Mass
401.199906
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)O)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O)[2H])[2H]
InChI
InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1/i1D,2D,3D,6D,7D
InChIKey
MADRIHWFJGRSBP-IARVFAGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
107.86
TPSA
106.94

LogP / Solubility

WLOGP
2.09
MLOGP
1.87
XLogP3
0.6
Consensus LogP
1.52
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.65

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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