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CAS 951654-29-8 951654-29-8 molecular structure lightbox
CAS RN: 951654-29-8

951654-29-8

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Batchno.20251215 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS951654-29-8
  • Purity/Analytical Methods: >99.0%
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951654-29-8 / 2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzamide

Standard CAS: 951654-29-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
951654-29-8
Multi CAS
Yes
Molecular Formula
C23H21N3O2
Molecular Weight
371.400000
Exact Mass
371.163377
InChI
InChI=1S/C23H21N3O2/c1-23(2,28)16-10-11-21-20(13-16)25-14-26(21)17-7-5-6-15(12-17)18-8-3-4-9-19(18)22(24)27/h3-14,28H,1-2H3,(H2,24,27)
InChIKey
XOUVTIGDGKTSAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
21
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
110.27
TPSA
81.14

LogP / Solubility

WLOGP
4.02
MLOGP
3.56
XLogP3
3.3
Consensus LogP
3.63
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
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
Yes
Log Kp (skin permeation)
-2.13

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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