CAS RN: 848130-90-5
3-Hydroxy-5-methylphenyl benzoate
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS848130-90-5
- Purity/Analytical Methods: >99.0%
848130-90-5 / (3-hydroxy-5-methylphenyl) benzoate
Basic Information
CAS
848130-90-5
Multi CAS
No
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
InChI
InChI=1S/C14H12O3/c1-10-7-12(15)9-13(8-10)17-14(16)11-5-3-2-4-6-11/h2-9,15H,1H3
InChIKey
HYLQICWQHBSZQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.24
TPSA
46.53
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
3.3
Consensus LogP
2.93
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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