CAS RN: 1539303-03-1
p-Hydroxyphenethyl vanillate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1539303-03-1
- Purity/Analytical Methods: >99.0%
1539303-03-1 / 2-(4-hydroxyphenyl)ethyl 4-hydroxy-3-methoxybenzoate
Basic Information
CAS
1539303-03-1
Multi CAS
No
Molecular Formula
C16H16O5
Molecular Weight
288.290000
Exact Mass
288.099774
SMILES
COC1=C(C=CC(=C1)C(=O)OCCC2=CC=C(C=C2)O)O
InChI
InChI=1S/C16H16O5/c1-20-15-10-12(4-7-14(15)18)16(19)21-9-8-11-2-5-13(17)6-3-11/h2-7,10,17-18H,8-9H2,1H3
InChIKey
OFWLQIYIQOGIJW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
76.75
TPSA
75.99
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
XLogP3
3.4
Consensus LogP
2.71
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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