CAS RN: 53905-13-8
Nb-Feruloyltryptamine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS53905-13-8
- Purity/Analytical Methods: >99.0%
53905-13-8 / (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
Basic Information
CAS
53905-13-8
Multi CAS
Yes
Molecular Formula
C20H20N2O3
Molecular Weight
336.400000
Exact Mass
336.147393
InChI
InChI=1S/C20H20N2O3/c1-25-19-12-14(6-8-18(19)23)7-9-20(24)21-11-10-15-13-22-17-5-3-2-4-16(15)17/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-7+
InChIKey
LWRQDNUXWLIWDB-VQHVLOKHSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
98.71
TPSA
74.35
LogP / Solubility
WLOGP
3.25
MLOGP
2.88
XLogP3
3.3
Consensus LogP
3.14
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
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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