CAS RN: 4424-25-3
Benzoic acid, 5-Methyl-2-(1-Methylethyl)-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS4424-25-3
- Purity/Analytical Methods: >99.0%
4424-25-3 / 5-methyl-2-propan-2-ylbenzoic acid
Basic Information
CAS
4424-25-3
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
InChI
InChI=1S/C11H14O2/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey
QBKDXLCGQACZKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.23
TPSA
37.3
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
3.2
Consensus LogP
2.83
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-1.81
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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