6-Methylquinoxaline-2,3(1H,4H)-dione

Introduction

CAS No. :	6309-61-1	MDL No. :	MFCD03055725
Formula :	C9H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOHZZPCLZWZMOM-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	73225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.16
TPSA :	65.72 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.46 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	5.41 mg/ml ; 0.0307 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0524 mg/ml ; 0.000297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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