CAS RN: 68573-23-9
N-FERULOYLSEROTONIN
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS68573-23-9
- Purity/Analytical Methods: >99.0%
68573-23-9 / N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Basic Information
CAS
68573-23-9
Multi CAS
Yes
Molecular Formula
C20H20N2O4
Molecular Weight
352.400000
Exact Mass
352.142307
InChI
InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+
InChIKey
WGHKJYWENWLOMY-XVNBXDOJSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
100.37
TPSA
94.58
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
3
Consensus LogP
2.86
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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
Yes
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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