6911-51-9 1,2-Di(thiophen-2-yl)disulfane

Introduction

CAS No. :	6911-51-9	MDL No. :	MFCD00066333
Formula :	C8H6S4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOLFWWMPGNMXFI-UHFFFAOYSA-N
M.W :	230.39	Pubchem ID :	23347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.35
TPSA :	107.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	5.06
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0133 mg/ml ; 0.0000577 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000229 mg/ml ; 0.000000994 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.048 mg/ml ; 0.000208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.33

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P305+P351+P338-P273	UN#:	3335
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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