5-Chloro-4-hydroxypyridin-2(1H)-one

Introduction

CAS No. :	103766-25-2	MDL No. :	MFCD08458352
Formula :	C5H4ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPLQIPFOCGIIHV-UHFFFAOYSA-N
M.W :	145.54	Pubchem ID :	54679224
Synonyms :	Gimestat;CDHP;chlorodihydroxypyridine. Abbreviation: CDHP.;5-Chlorodihydropyrimidine	Chemical Name :	5-Chloro-4-hydroxypyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	9
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 :	34.1
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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	9.5 mg/ml ; 0.0653 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	38.0 mg/ml ; 0.261 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	1.63 mg/ml ; 0.0112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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