2-Mercaptopyridine 1-oxide

Introduction

CAS No. :	1121-31-9	MDL No. :	MFCD00006196
Formula :	C5H5NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	127.16	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	34.86
TPSA :	64.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	5.09 mg/ml ; 0.04 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	7.09 mg/ml ; 0.0558 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	25.4 mg/ml ; 0.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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