1,2-Di-tert-butyldisulfane

Introduction

CAS No. :	110-06-5	MDL No. :	MFCD00008838
Formula :	C8H18S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKCNDTDWDGQHSD-UHFFFAOYSA-N
M.W :	178.36	Pubchem ID :	66060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.83
TPSA :	50.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.489 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0446 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.539 mg/ml ; 0.00302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312-P210	UN#:	3082
Hazard Statements:	H302-H361-H372-H410-H227	Packing Group:	Ⅲ
GHS Pictogram:

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