Dicyclohexyl disulfide

Introduction

CAS No. :	2550-40-5	MDL No. :	MFCD00013759
Formula :	C12H22S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODHAQPXNQDBHSH-UHFFFAOYSA-N
M.W :	230.43	Pubchem ID :	17356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	70.75
TPSA :	50.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0274 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-5.31
Solubility :	0.00112 mg/ml ; 0.00000485 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.241 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

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

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