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CAS 346735-00-0 1-benzylazepane-4-carbonitrile molecular structure lightbox
CAS RN: 346735-00-0

1-benzylazepane-4-carbonitrile

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Batchno.20250329 1g Out of stock 5-7 business days Inquiry
  • Product code: LINB926637
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346735-00-0 / 1-benzylazepane-4-carbonitrile

Standard CAS: 346735-00-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
346735-00-0
Multi CAS
No
Molecular Formula
C14H18N2
Molecular Weight
214.310000
Exact Mass
214.146999
InChI
InChI=1S/C14H18N2/c15-11-13-7-4-9-16(10-8-13)12-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-10,12H2
InChIKey
DNYHWIVSQZAVRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
64.67
TPSA
27.03

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.3
Consensus LogP
2.53
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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