3-Amino-6-bromopyrazin-2(1H)-one

Introduction

CAS No. :	21943-14-6	MDL No. :	MFCD00275443
Formula :	C4H4BrN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AVYHXGVOSTVAKN-UHFFFAOYSA-N
M.W :	190.00	Pubchem ID :	53414716
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 :	36.96
TPSA :	71.77 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	10.5 mg/ml ; 0.055 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	43.2 mg/ml ; 0.227 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.67 mg/ml ; 0.00881 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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