1,2-Didodecyldisulfane

Introduction

CAS No. :	2757-37-1	MDL No. :	MFCD00039866
Formula :	C24H50S2	Boiling Point :	-
Linear Structure Formula :	C12H25SSC12H25	InChI Key :	GAYUSSOCODCSNF-UHFFFAOYSA-N
M.W :	402.78	Pubchem ID :	151040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	23
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.66
TPSA :	50.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.77
Log Po/w (XLOGP3) :	12.08
Log Po/w (WLOGP) :	10.21
Log Po/w (MLOGP) :	7.33
Log Po/w (SILICOS-IT) :	10.03
Consensus Log Po/w :	9.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.43
Solubility :	0.0000015 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble
Log S (Ali) :	-13.15
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.7
Solubility :	0.0000000804 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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