CAS RN: 84873-15-4
p-Hydroxyphenethyl trans-ferulate
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS84873-15-4
- Purity/Analytical Methods: >99.0%
84873-15-4 / 2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic Information
CAS
84873-15-4
Multi CAS
Yes
Molecular Formula
C18H18O5
Molecular Weight
314.300000
Exact Mass
314.115424
InChI
InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
InChIKey
JMSFLLZUCIXALN-WEVVVXLNSA-N
Physical Properties
Melting Point
165 - 166 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.46
TPSA
75.99
LogP / Solubility
WLOGP
2.91
MLOGP
2.57
XLogP3
3.4
Consensus LogP
2.96
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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