3-Amino-5-bromopyridin-2(1H)-one

Introduction

CAS No. :	98786-86-8	MDL No. :	MFCD00275440
Formula :	C5H5BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ULOVLVWNSQNABA-UHFFFAOYSA-N
M.W :	189.01	Pubchem ID :	13434515
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.17
TPSA :	58.88 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	4.82 mg/ml ; 0.0255 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	22.1 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.707 mg/ml ; 0.00374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Danger	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H318-H335	Packing Group:
GHS Pictogram:

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