p-Tolyl disulfide

Introduction

CAS No. :	103-19-5	MDL No. :	MFCD00008547
Formula :	C14H14S2	Boiling Point :	-
Linear Structure Formula :	(CH3C6H4)2S2	InChI Key :	TZOVOULUMXXLOJ-UHFFFAOYSA-N
M.W :	246.39	Pubchem ID :	66027
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.53
TPSA :	50.6 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) :	-4.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	4.95
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	4.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00268 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.95
Solubility :	0.000278 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000299 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3335
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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