4-Hydroxypyridin-2(1H)-one

Introduction

CAS No. :	626-03-9	MDL No. :	MFCD18837586
Formula :	C5H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	111.10	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.09
TPSA :	53.09 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	17.1 mg/ml ; 0.154 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	67.0 mg/ml ; 0.603 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	5.63 mg/ml ; 0.0507 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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

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