CAS RN: 27845-50-7
(E)-N-benzyl-1-phenylmethanimine
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS27845-50-7
- Purity/Analytical Methods: >99.0%
27845-50-7 / N-benzyl-1-phenylmethanimine
Basic Information
CAS
27845-50-7
Multi CAS
No
Molecular Formula
C14H13N
Molecular Weight
195.260000
Exact Mass
195.104799
SMILES
C1=CC=C(C=C1)CN=CC2=CC=CC=C2
InChI
InChI=1S/C14H13N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-11H,12H2
InChIKey
MIYKHJXFICMPOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
64.18
TPSA
12.36
LogP / Solubility
WLOGP
3.31
MLOGP
2.91
XLogP3
3.2
Consensus LogP
3.14
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
