3-Hydroxy-1-methylpyridin-4(1H)-one

Introduction

CAS No. :	50700-61-3	MDL No. :	MFCD12405601
Formula :	C6H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRBOPJCIZALTNX-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	3084936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.99
TPSA :	42.23 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-0.7
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	26.9 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (Ali) :	0.29
Solubility :	243.0 mg/ml ; 1.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	16.6 mg/ml ; 0.133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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

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