Methyl piperidine-1-carbodithioate

Introduction

CAS No. :	698-17-9	MDL No. :	MFCD31619094
Formula :	C7H13NS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXWXUCPVRKLZSJ-UHFFFAOYSA-N
M.W :	175.32	Pubchem ID :	10442217
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.84
TPSA :	60.63 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.07 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.121 mg/ml ; 0.000693 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	9.84 mg/ml ; 0.0561 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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