5,7-Dichloro-2-methylquinolin-8-ol

Introduction

CAS No. :	72-80-0	MDL No. :	MFCD00023984
Formula :	C10H7Cl2NO	Boiling Point :	-
Linear Structure Formula :	NC9H3Cl2(CH3)OH	InChI Key :	GPTXWRGISTZRIO-UHFFFAOYSA-N
M.W :	228.07	Pubchem ID :	6301
Synonyms :	Chloquinan	Chemical Name :	5,7-Dichloro-2-methylquinolin-8-ol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.75
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0238 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0309 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00404 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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