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CAS 1802005-98-6 2H-Imidazo[4,5-c]quinolin-2-one, 8-bromo-1,3-dihydro-1-[(4-methoxyphenyl)methyl]-3-methyl- molecular structure lightbox
CAS RN: 1802005-98-6

2H-Imidazo[4,5-c]quinolin-2-one, 8-bromo-1,3-dihydro-1-[(4-methoxyphenyl)methyl]-3-methyl-

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  • Product code: starshine_CAS1802005-98-6
  • Purity/Analytical Methods: >99.0%
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1802005-98-6 / 8-bromo-1-[(4-methoxyphenyl)methyl]-3-methylimidazo[4,5-c]quinolin-2-one

Standard CAS: 1802005-98-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1802005-98-6
Multi CAS
No
Molecular Formula
C19H16BrN3O2
Molecular Weight
398.300000
Exact Mass
397.042590
SMILES
CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)CC4=CC=C(C=C4)OC)Br
InChI
InChI=1S/C19H16BrN3O2/c1-22-17-10-21-16-8-5-13(20)9-15(16)18(17)23(19(22)24)11-12-3-6-14(25-2)7-4-12/h3-10H,11H2,1-2H3
InChIKey
UJXRLOSRXAGZKO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
19
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
102.28
TPSA
49.05

LogP / Solubility

WLOGP
3.71
MLOGP
3.29
XLogP3
3.4
Consensus LogP
3.47
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.52

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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