5-Aminoquinoxalin-2(1H)-one

Introduction

CAS No. :	1002129-56-7	MDL No. :	MFCD22571050
Formula :	C8H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNKJKGPIDUUPDM-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	45121718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.77
TPSA :	71.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.48 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	13.4 mg/ml ; 0.0833 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.22 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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