CAS RN: 2234281-75-3
JI051
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS2234281-75-3
- Purity/Analytical Methods: >99.0%
2234281-75-3 / (E)-N-[2-(2-ethoxyphenyl)ethyl]-3-(7-methoxy-1H-indol-3-yl)prop-2-enamide
Basic Information
CAS
2234281-75-3
Multi CAS
No
Molecular Formula
C22H24N2O3
Molecular Weight
364.400000
Exact Mass
364.178693
SMILES
CCOC1=CC=CC=C1CCNC(=O)/C=C/C2=CNC3=C2C=CC=C3OC
InChI
InChI=1S/C22H24N2O3/c1-3-27-19-9-5-4-7-16(19)13-14-23-21(25)12-11-17-15-24-22-18(17)8-6-10-20(22)26-2/h4-12,15,24H,3,13-14H2,1-2H3,(H,23,25)/b12-11+
InChIKey
CQZPBIZGVIRKOC-VAWYXSNFSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
108.21
TPSA
63.35
LogP / Solubility
WLOGP
3.95
MLOGP
3.49
XLogP3
4
Consensus LogP
3.81
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.14
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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