3-Bromo-4-hydroxypyridin-2(1H)-one

Introduction

CAS No. :	96245-97-5	MDL No. :	MFCD11101040
Formula :	C5H4BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZYBXXIHALNBIX-UHFFFAOYSA-N
M.W :	190.00	Pubchem ID :	54715668
Synonyms :

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 :	36.79
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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.77
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) :	-1.81
Solubility :	2.96 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	13.3 mg/ml ; 0.0702 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.17 mg/ml ; 0.00615 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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