CAS RN: 57830-13-4
2-Methyl-4-phenoxybenzoic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS57830-13-4
- Purity/Analytical Methods: >99.0%
57830-13-4 / 2-methyl-4-phenoxybenzoic acid
Basic Information
CAS
57830-13-4
Multi CAS
No
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
InChI
InChI=1S/C14H12O3/c1-10-9-12(7-8-13(10)14(15)16)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKey
CINTXXPQWRCNAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.65
TPSA
46.53
LogP / Solubility
WLOGP
3.49
MLOGP
3.07
XLogP3
3.3
Consensus LogP
3.29
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.4
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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