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

Introduction

CAS No. :	30652-11-0	MDL No. :	MFCD00134497
Formula :	C7H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZXKOCQBRNJULO-UHFFFAOYSA-N
M.W :	139.15	Pubchem ID :	2972
Synonyms :	CGP 37391;DN 18001AF;Ferriprox	Chemical Name :	3-Hydroxy-1,2-dimethylpyridin-4(1H)-one

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 :	1.0
Molar Refractivity :	38.95
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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	30.3 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	0.36
Solubility :	320.0 mg/ml ; 2.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	7.34 mg/ml ; 0.0527 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:	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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