CAS RN: 54977-92-3
4-AMINO-N-BENZYLBENZAMIDE
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS54977-92-3
- Purity/Analytical Methods: >99.0%
54977-92-3 / 4-amino-N-benzylbenzamide
Basic Information
CAS
54977-92-3
Multi CAS
Yes
Molecular Formula
C14H14N2O
Molecular Weight
226.270000
Exact Mass
226.110613
InChI
InChI=1S/C14H14N2O/c15-13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10,15H2,(H,16,17)
InChIKey
ZWMQLNXGNSNUEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.47
TPSA
55.12
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.5
Consensus LogP
1.88
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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