1,2-Bis(3,5-dichlorophenyl)disulfane

Introduction

CAS No. :	137897-99-5	MDL No. :	MFCD01862261
Formula :	C12H6Cl4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMQANWHMOHXBEA-UHFFFAOYSA-N
M.W :	356.12	Pubchem ID :	2735516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.64
TPSA :	50.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	6.54
Log Po/w (WLOGP) :	7.1
Log Po/w (MLOGP) :	6.52
Log Po/w (SILICOS-IT) :	6.2
Consensus Log Po/w :	6.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.46
Solubility :	0.000122 mg/ml ; 0.000000344 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.4
Solubility :	0.0000142 mg/ml ; 0.0000000398 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.56
Solubility :	0.0000099 mg/ml ; 0.0000000278 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.68

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

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