1,2-Di(piperidin-1-yl)ethane-1,2-dithione

Introduction

CAS No. :	24528-76-5	MDL No. :	MFCD30533928
Formula :	C12H20N2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTUJIKXBYSPXBR-UHFFFAOYSA-N
M.W :	256.43	Pubchem ID :	12230677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.77
TPSA :	70.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.394 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0588 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	5.92 mg/ml ; 0.0231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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

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