CAS RN: 152302-33-5
N-(2-(1-naphthalenyl)ethyl)cyclobutanecarboxamide
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS152302-33-5
- Purity/Analytical Methods: >99.0%
152302-33-5 / N-(2-naphthalen-1-ylethyl)cyclobutanecarboxamide
Basic Information
CAS
152302-33-5
Multi CAS
No
Molecular Formula
C17H19NO
Molecular Weight
253.340000
Exact Mass
253.146664
SMILES
C1CC(C1)C(=O)NCCC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C17H19NO/c19-17(15-8-4-9-15)18-12-11-14-7-3-6-13-5-1-2-10-16(13)14/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,18,19)
InChIKey
GLXSBZGTGMPDKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
78
TPSA
29.1
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
3.7
Consensus LogP
3.3
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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