1-Methylpyridin-2(1H)-one

Introduction

CAS No. :	694-85-9	MDL No. :	MFCD00006520
Formula :	C6H7NO	Boiling Point :	-
Linear Structure Formula :	(O)C5H4N(CH3)	InChI Key :	DVVGIUUJYPYENY-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	12755
Synonyms :		Chemical Name :	1-Methylpyridin-2(1H)-one

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 :	31.96
TPSA :	22.0 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	0.96
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) :	-0.93
Solubility :	12.9 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	0.23
Solubility :	183.0 mg/ml ; 1.68 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	4.06 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

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

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