2-Chloro-4,8-dimethylquinoline

Introduction

CAS No. :	3913-17-5	MDL No. :	MFCD00760267
Formula :	C11H10ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UAKXMKQZURGJKF-UHFFFAOYSA-N
M.W :	191.66	Pubchem ID :	269161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.69
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0174 mg/ml ; 0.0000908 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.85
Solubility :	0.0272 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00154 mg/ml ; 0.00000805 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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