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CAS 915019-50-0 Benzeneacetonitrile, 4-(8-bromo-2,3-dihydro-3-methyl-2-oxo-1H-imidazo[4,5-c]quinolin-1-yl)-.alpha.,.alpha.-dimethyl- molecular structure lightbox
CAS RN: 915019-50-0

Benzeneacetonitrile, 4-(8-bromo-2,3-dihydro-3-methyl-2-oxo-1H-imidazo[4,5-c]quinolin-1-yl)-.alpha.,.alpha.-dimethyl-

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  • Product code: starshine_CAS915019-50-0
  • Purity/Analytical Methods: >99.0%
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915019-50-0 / 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile

Standard CAS: 915019-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
915019-50-0
Multi CAS
No
Molecular Formula
BC21H17ORn4
Molecular Weight
421.300000
Exact Mass
420.058570
InChI
InChI=1S/C21H17BrN4O/c1-21(2,12-23)13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-17(16)24-11-18(19)25(3)20(26)27/h4-11H,1-3H3
InChIKey
AEWUWGWDTHMGQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
110.16
TPSA
63.61

LogP / Solubility

WLOGP
4.44
MLOGP
3.93
XLogP3
4
Consensus LogP
4.12
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
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
Leadlikeness
No
Synthetic Accessibility
3

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