2-Quinoxalinol

Introduction

CAS No. :	1196-57-2	MDL No. :	MFCD00006722
Formula :	C8H6N2O	Boiling Point :	-
Linear Structure Formula :	C6H4N2C2H(OH)	InChI Key :	FFRYUAVNPBUEIC-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	14526
Synonyms :		Chemical Name :	2-Quinoxalinol

Physicochemical Properties

Num. heavy atoms :	11
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 :	41.56
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 :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.909 mg/ml ; 0.00622 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.24 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.272 mg/ml ; 0.00186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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