3,4-Dihydroquinoxalin-2(1H)-one

Introduction

CAS No. :	59564-59-9	MDL No. :	MFCD00204133
Formula :	C8H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYTIPJFUWHYQON-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	185949
Synonyms :		Chemical Name :	3,4-Dihydroquinoxalin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.01
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.8 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	6.8 mg/ml ; 0.0459 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.178 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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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