[1,3]Dithiolo[4,5-d][1,3]dithiole-2,5-dione

Introduction

CAS No. :	64394-45-2	MDL No. :	MFCD00010403
Formula :	C4O2S4	Boiling Point :	No data available
Linear Structure Formula :	OC(S2)C2(S2)CO	InChI Key :	XMQJUIFJLYEFQR-UHFFFAOYSA-N
M.W :	208.30	Pubchem ID :	555056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.0
TPSA :	147.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	6.14
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0819 mg/ml ; 0.000393 mol/l
Class :	Soluble
Log S (Ali) :	-5.41
Solubility :	0.000809 mg/ml ; 0.00000388 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	3.26 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P272-P264-P280-P284-P302+P352-P342+P311-P337+P313-P305+P351+P338-P362+P364-P304+P340-P333+P313	UN#:	2811
Hazard Statements:	H315-H319-H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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