CAS RN: 13105-53-8
Carbamic acid, butyl-, phenylmethyl ester
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS13105-53-8
- Purity/Analytical Methods: >99.0%
13105-53-8 / benzyl N-butylcarbamate
Basic Information
CAS
13105-53-8
Multi CAS
No
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
SMILES
CCCCNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H17NO2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)
InChIKey
VQJDBGSINGXXEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.54
TPSA
38.33
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.06
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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