4-Methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione

Introduction

CAS No. :	64224-21-1	MDL No. :
Formula :	C8H6N2S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKNAQFVBEHDJQV-UHFFFAOYSA-N
M.W :	226.34	Pubchem ID :	47318
Synonyms :	RP 35972;NSC 347901;CD1400	Chemical Name :	4-Methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.02
TPSA :	114.35 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	5.83
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.754 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.196 mg/ml ; 0.000865 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0529 mg/ml ; 0.000234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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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