CAS RN: 6019-39-2
5-benzoylaminoindole
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS6019-39-2
- Purity/Analytical Methods: >99.0%
6019-39-2 / N-(1H-indol-5-yl)benzamide
Basic Information
CAS
6019-39-2
Multi CAS
No
Molecular Formula
C15H12N2O
Molecular Weight
236.270000
Exact Mass
236.094963
InChI
InChI=1S/C15H12N2O/c18-15(11-4-2-1-3-5-11)17-13-6-7-14-12(10-13)8-9-16-14/h1-10,16H,(H,17,18)
InChIKey
JCAFGYWSIWYMOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
72.69
TPSA
44.89
LogP / Solubility
WLOGP
3.42
MLOGP
3.01
XLogP3
2.7
Consensus LogP
3.04
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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