2-(Bis(methylthio)methylene)malononitrile

Introduction

CAS No. :	5147-80-8	MDL No. :	MFCD00052730
Formula :	C6H6N2S2	Boiling Point :	-
Linear Structure Formula :	(CH3S)2CC(CN)2	InChI Key :	FICQFRCPSFCFBY-UHFFFAOYSA-N
M.W :	170.26	Pubchem ID :	99229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.16
TPSA :	98.18 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.96 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (Ali) :	-3.05
Solubility :	0.153 mg/ml ; 0.000902 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	12.6 mg/ml ; 0.0738 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	3439
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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