CAS RN: 1363421-46-8

Escitalopram Impurity

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  • Product code: starshine_CAS1363421-46-8
  • Purity/Analytical Methods: >99.0%
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1363421-46-8 / (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one

Standard CAS: 1363421-46-8 Multi CAS: No

Basic Information

CAS
1363421-46-8
Multi CAS
No
Molecular Formula
C18H16N2O2
Molecular Weight
292.300000
Exact Mass
292.121178
SMILES
CC1=C(C2=C(N1)C=CC(=C2)OC)/C=C/C(=O)C3=CC=NC=C3
InChI
InChI=1S/C18H16N2O2/c1-12-15(4-6-18(21)13-7-9-19-10-8-13)16-11-14(22-2)3-5-17(16)20-12/h3-11,20H,1-2H3/b6-4+
InChIKey
UPJCYXIOWHZRLU-GQCTYLIASA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.19
TPSA
54.98

LogP / Solubility

WLOGP
3.78
MLOGP
3.33
XLogP3
3.1
Consensus LogP
3.4
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

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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