Pyridine-2(1H)-thione

Introduction

CAS No. :	2637-34-5	MDL No. :	MFCD00457440
Formula :	C5H5NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WHMDPDGBKYUEMW-UHFFFAOYSA-N
M.W :	111.16	Pubchem ID :	2723698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.49
TPSA :	51.69 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.12 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	1.1 mg/ml ; 0.00985 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	0.937 mg/ml ; 0.00843 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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