CAS RN: 66648-44-0
N-FeruloyloctopaMine
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS66648-44-0
- Purity/Analytical Methods: >99.0%
66648-44-0 / (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Basic Information
CAS
66648-44-0
Multi CAS
Yes
Molecular Formula
C18H19NO5
Molecular Weight
329.300000
Exact Mass
329.126323
InChI
InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+
InChIKey
VJSCHQMOTSXAKB-YCRREMRBSA-N
Physical Properties
Melting Point
164 - 165 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
89.77
TPSA
99.02
LogP / Solubility
WLOGP
1.97
MLOGP
1.75
XLogP3
1.8
Consensus LogP
1.84
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33
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
3
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