CAS RN: 31704-11-7
2-(4′-quinoline)benzimidazole
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS31704-11-7
- Purity/Analytical Methods: >99.0%
31704-11-7 / 4-(1H-benzimidazol-2-yl)quinoline
Basic Information
CAS
31704-11-7
Multi CAS
No
Molecular Formula
C16H11N3
Molecular Weight
245.280000
Exact Mass
245.095297
InChI
InChI=1S/C16H11N3/c1-2-6-13-11(5-1)12(9-10-17-13)16-18-14-7-3-4-8-15(14)19-16/h1-10H,(H,18,19)
InChIKey
WQWLWMHHMQYNIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
19
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.83
TPSA
41.57
LogP / Solubility
WLOGP
3.78
MLOGP
3.33
XLogP3
3.4
Consensus LogP
3.5
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
