CAS RN: 78510-19-7
N-trans-Feruloyl-3-methoxytyramine
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS78510-19-7
- Purity/Analytical Methods: >99.0%
78510-19-7 / 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide
Basic Information
CAS
78510-19-7
Multi CAS
Yes
Molecular Formula
C19H21NO5
Molecular Weight
343.400000
Exact Mass
343.141973
InChI
InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+
InChIKey
GRXBVKANHNUZNL-VMPITWQZSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
95.07
TPSA
88.02
LogP / Solubility
WLOGP
2.49
MLOGP
2.21
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
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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