CAS RN: 32018-30-7
4-(2-methyl-1-oxopropyl)Benzoic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS32018-30-7
- Purity/Analytical Methods: >99.0%
32018-30-7 / 4-(2-methylpropanoyl)benzoic acid
Basic Information
CAS
32018-30-7
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
CC(C)C(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H12O3/c1-7(2)10(12)8-3-5-9(6-4-8)11(13)14/h3-7H,1-2H3,(H,13,14)
InChIKey
FLICZDVBYUMMAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.57
TPSA
54.37
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
2.7
Consensus LogP
2.29
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.31
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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