CAS RN: 13434-12-3
N-(3-METHYLBUTYL)ACETAMIDE
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS13434-12-3
- Purity/Analytical Methods: >99.0%
13434-12-3 / N-(3-methylbutyl)acetamide
Basic Information
CAS
13434-12-3
Multi CAS
No
Molecular Formula
C7H15NO
Molecular Weight
129.200000
Exact Mass
129.115364
SMILES
CC(C)CCNC(=O)C
InChI
InChI=1S/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9)
InChIKey
XWDCLPNMPBQWCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.14
TPSA
29.1
LogP / Solubility
WLOGP
1.17
MLOGP
1.02
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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