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CAS 329196-48-7 N-[3-(1H-Benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide molecular structure lightbox
CAS RN: 329196-48-7

N-[3-(1H-Benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide

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  • Product code: starshine_CAS329196-48-7
  • Purity/Analytical Methods: >99.0%
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329196-48-7 / N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide

Standard CAS: 329196-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
329196-48-7
Multi CAS
No
Molecular Formula
C26H26CLN3O4
Molecular Weight
480.000000
Exact Mass
479.161184
InChI
InChI=1S/C26H26ClN3O4/c1-4-32-22-13-16(14-23(33-5-2)24(22)34-6-3)26(31)28-17-11-12-19(27)18(15-17)25-29-20-9-7-8-10-21(20)30-25/h7-15H,4-6H2,1-3H3,(H,28,31)(H,29,30)
InChIKey
VQOJFGFKIVFMDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
134.44
TPSA
85.47

LogP / Solubility

WLOGP
6.33
MLOGP
5.61
XLogP3
5.6
Consensus LogP
5.85
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.15

Drug-likeness / Medicinal Chemistry

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

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