CAS RN: 57081-00-2
Ethyl 4-Hydroxy-2-Methylbenzoate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS57081-00-2
- Purity/Analytical Methods: >99.0%
57081-00-2 / methyl 2-hydroxy-2-phenylpropanoate
Basic Information
CAS
57081-00-2
Multi CAS
Yes
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
InChI
InChI=1S/C10H12O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h4-6,11H,3H2,1-2H3
InChIKey
KPFPCGFKQNSWSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.03
TPSA
46.53
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
1.3
Consensus LogP
1.1
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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