CAS RN: 1374601-41-8
BRD-9539
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1374601-41-8
- Purity/Analytical Methods: >99.0%
1374601-41-8 / 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
Basic Information
CAS
1374601-41-8
Multi CAS
No
Molecular Formula
C24H21N3O3
Molecular Weight
399.400000
Exact Mass
399.158292
SMILES
C1=CC=C(C=C1)CCCN2C3=C(C=C(C=C3)C(=O)O)N=C2NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H21N3O3/c28-22(18-11-5-2-6-12-18)26-24-25-20-16-19(23(29)30)13-14-21(20)27(24)15-7-10-17-8-3-1-4-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H,29,30)(H,25,26,28)
InChIKey
WPXMEOBILYVKBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
115.85
TPSA
84.22
LogP / Solubility
WLOGP
4.62
MLOGP
4.09
XLogP3
4.4
Consensus LogP
4.37
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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