1013-92-9 Di(piperidin-1-yl)methanethione

Introduction

CAS No. :	1013-92-9	MDL No. :	MFCD29917065
Formula :	C11H20N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UOOSIBHMBCFJRY-UHFFFAOYSA-N
M.W :	212.36	Pubchem ID :	12525376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.18
TPSA :	38.57 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.07 mg/ml ; 0.00504 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.741 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.9 mg/ml ; 0.0325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:
GHS Pictogram:

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