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CAS 1404491-67-3 2-(3,5-DiMethyl-phenyl)-5-isobutyl-quinoline molecular structure lightbox
CAS RN: 1404491-67-3

2-(3,5-DiMethyl-phenyl)-5-isobutyl-quinoline

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  • Product code: starshine_CAS1404491-67-3
  • Purity/Analytical Methods: >99.0%
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1404491-67-3 / 2-(3,5-dimethylphenyl)-5-(2-methylpropyl)quinoline

Standard CAS: 1404491-67-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404491-67-3
Multi CAS
No
Molecular Formula
C21H23N
Molecular Weight
289.400000
Exact Mass
289.183050
SMILES
CC1=CC(=CC(=C1)C2=NC3=CC=CC(=C3C=C2)CC(C)C)C
InChI
InChI=1S/C21H23N/c1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18/h5-9,11-14H,10H2,1-4H3
InChIKey
YGPAVZADFDNQFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
95.2
TPSA
12.89

LogP / Solubility

WLOGP
5.72
MLOGP
5.04
XLogP3
6.2
Consensus LogP
5.65
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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