4-Hydroxy-3,6-dimethylpyridin-2(1H)-one

Introduction

CAS No. :	4664-13-5	MDL No. :	MFCD11113422
Formula :	C7H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMUOZGAKXBMOGL-UHFFFAOYSA-N
M.W :	139.15	Pubchem ID :	54723378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.02
TPSA :	53.09 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.24 mg/ml ; 0.0448 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	14.0 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.1 mg/ml ; 0.00789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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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