2-(Methylsulfinyl)pyridine

Introduction

CAS No. :	21948-75-4	MDL No. :	MFCD09991490
Formula :	C6H7NOS	Boiling Point :	No data available
Linear Structure Formula :	NC5H4S(O)CH3	InChI Key :	UWYSBYGJIUSXBJ-UHFFFAOYSA-N
M.W :	141.19	Pubchem ID :	189940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.64
TPSA :	49.17 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	6.48 mg/ml ; 0.0459 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	17.6 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.558 mg/ml ; 0.00395 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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