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CAS 159694-58-3 Methyl 4-(4-hydroxybenzoyl)benzoate molecular structure lightbox
CAS RN: 159694-58-3

Methyl 4-(4-hydroxybenzoyl)benzoate

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  • Product code: starshine_CAS159694-58-3
  • Purity/Analytical Methods: >99.0%
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159694-58-3 / methyl 4-(4-hydroxybenzoyl)benzoate

Standard CAS: 159694-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159694-58-3
Multi CAS
No
Molecular Formula
C15H12O4
Molecular Weight
256.250000
Exact Mass
256.073559
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C15H12O4/c1-19-15(18)12-4-2-10(3-5-12)14(17)11-6-8-13(16)9-7-11/h2-9,16H,1H3
InChIKey
ZYVLQJHSCJEAAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.32
TPSA
63.6

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
3.3
Consensus LogP
2.61
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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