2-Chloroquinoxalin-6-ol

Introduction

CAS No. :	55687-04-2	MDL No. :	MFCD18448503
Formula :	C8H5ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLUZHHHXMDDDDI-UHFFFAOYSA-N
M.W :	180.59	Pubchem ID :	135742588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.57
TPSA :	46.01 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 :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.318 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.629 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0774 mg/ml ; 0.000429 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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