2-(Methylthio)pyridine

Introduction

CAS No. :	18438-38-5	MDL No. :	MFCD01691593
Formula :	C6H7NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLQBSKLZRSUMTJ-UHFFFAOYSA-N
M.W :	125.19	Pubchem ID :	29076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.96
TPSA :	38.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	0.822 mg/ml ; 0.00657 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	0.933 mg/ml ; 0.00745 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.416 mg/ml ; 0.00332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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