6-Methylquinoxaline-2,3-dithiol

Introduction

CAS No. :	25625-62-1	MDL No. :	MFCD01684943
Formula :	C9H8N2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YTKGLURLTLIZJG-UHFFFAOYSA-N
M.W :	208.30	Pubchem ID :	3035157
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 :	0.0
Molar Refractivity :	59.01
TPSA :	103.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.141 mg/ml ; 0.000678 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0151 mg/ml ; 0.0000724 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0238 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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

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