6-Methylpyridine-2-thiol

Introduction

CAS No. :	18368-57-5	MDL No. :	MFCD06411332
Formula :	C6H7NS	Boiling Point :	No data available
Linear Structure Formula :	C5H3N(CH3)SH	InChI Key :	IGZZHADAOWGUEI-UHFFFAOYSA-N
M.W :	125.19	Pubchem ID :	5323764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.45
TPSA :	51.69 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.34 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	1.39 mg/ml ; 0.0111 mol/l
Class :	Very 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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