Diphenylsulfane

Introduction

CAS No. :	139-66-2	MDL No. :	MFCD00003064
Formula :	C12H10S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTYMSROWYAPPGB-UHFFFAOYSA-N
M.W :	186.27	Pubchem ID :	8766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.01
TPSA :	25.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.79

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.00833 mg/ml ; 0.0000447 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00371 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00176 mg/ml ; 0.00000944 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.59

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

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