CAS RN: 1609452-31-4

7,8-Dibromo-2-chloro-9-methyl-5,6-dihydro-4H-imidazo[4,5,1-ij]quinoline

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  • Product code: starshine_CAS1609452-31-4
  • Purity/Analytical Methods: >99.0%
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1609452-31-4 / 6,7-dibromo-2-chloro-5-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

Standard CAS: 1609452-31-4 Multi CAS: No

Basic Information

CAS
1609452-31-4
Multi CAS
No
Molecular Formula
C11H9Br2ClN2
Molecular Weight
364.460000
Exact Mass
363.880050
SMILES
CC1=C2C3=C(CCCN3C(=N2)Cl)C(=C1Br)Br
InChI
InChI=1S/C11H9Br2ClN2/c1-5-7(12)8(13)6-3-2-4-16-10(6)9(5)15-11(16)14/h2-4H2,1H3
InChIKey
CCPVHUCVSRAENP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.36
H-bond acceptors
2
Molar refractivity
73.2
TPSA
17.82

LogP / Solubility

WLOGP
4.47
MLOGP
3.95
XLogP3
4.5
Consensus LogP
4.31
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
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)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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