CAS RN: 1070879-83-2
6-CHLORO-8-METHYL-2-PHENYL-4-QUINOLINOL
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS1070879-83-2
- Purity/Analytical Methods: >99.0%
1070879-83-2 / 6-chloro-8-methyl-2-phenyl-1H-quinolin-4-one
6-Chloro-8-methyl-2-phenyl-4-quinolinol | DTXSID80653730 | MFCD11505246
Basic Information
CAS
1070879-83-2
Multi CAS
Yes
Molecular Formula
C16H12ClNO
Molecular Weight
269.720000
Exact Mass
269.060742
SMILES
CC1=CC(=CC2=C1NC(=CC2=O)C3=CC=CC=C3)Cl
InChI
InChI=1S/C16H12ClNO/c1-10-7-12(17)8-13-15(19)9-14(18-16(10)13)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)
InChIKey
PDUMMKQLAPHXRO-UHFFFAOYSA-N
Synonyms
6-Chloro-8-methyl-2-phenyl-4-quinolinol
DTXSID80653730
MFCD11505246
AS-85163
6-Chloro-4-hydroxy-8-methyl-2-phenylquinoline
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
79.75
TPSA
32.86
LogP / Solubility
WLOGP
4.16
MLOGP
3.67
XLogP3
4.2
Consensus LogP
4.01
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-1.41
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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