1,2-Bis(phenylsulfinyl)ethane

Introduction

CAS No. :	6099-21-4	MDL No. :	MFCD11846120
Formula :	C14H14O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSZMCUCIIIAHQD-UHFFFAOYSA-N
M.W :	278.39	Pubchem ID :	6371710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.59
TPSA :	72.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.422 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.375 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000487 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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