7-Bromo-5-chloroquinolin-8-ol

Introduction

CAS No. :	7640-33-7	MDL No. :	MFCD00044601
Formula :	C9H5BrClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ADJQQSUBKRASQN-UHFFFAOYSA-N
M.W :	258.50	Pubchem ID :	82095
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.48
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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0142 mg/ml ; 0.0000548 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.95
Solubility :	0.0289 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00654 mg/ml ; 0.0000253 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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