3-Amino-6-bromopyridin-2(1H)-one hydrobromide

Introduction

CAS No. :	1187930-34-2	MDL No. :	MFCD09701347
Formula :	C5H6Br2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMARDSBNQZZKSG-UHFFFAOYSA-N
M.W :	269.92	Pubchem ID :	45789997
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	49.21
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.288 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.939 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	1.01 mg/ml ; 0.00374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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