CAS RN: 87932-34-1
4-Methoxybenzoic acid 2-(4-hydroxyphenyl)ethyl ester
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- Product code: starshine_CAS87932-34-1
- Purity/Analytical Methods: >99.0%
87932-34-1 / 2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate
Basic Information
CAS
87932-34-1
Multi CAS
No
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
InChI
InChI=1S/C16H16O4/c1-19-15-8-4-13(5-9-15)16(18)20-11-10-12-2-6-14(17)7-3-12/h2-9,17H,10-11H2,1H3
InChIKey
DSMAYKYXHOGICG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.09
TPSA
55.76
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
3.6
Consensus LogP
2.96
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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ETHYL 2-BROMO-3-(4-METHOXYPHENYL)-3-OXO-PROPANOATE
- CAS RN: 87943-96-2
- Product Code: SSC-198321
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