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CAS 86541-78-8 BENAZEPRILAT molecular structure lightbox
CAS RN: 86541-78-8

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  • Product code: starshine_CAS86541-78-8
  • Purity/Analytical Methods: >99.0%
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86541-78-8 / (2R)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid

Standard CAS: 86541-78-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86541-78-8
Multi CAS
Yes
Molecular Formula
C22H24N2O5
Molecular Weight
396.400000
Exact Mass
396.168522
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
InChIKey
MADRIHWFJGRSBP-ROUUACIJSA-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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