3-Amino-6-bromopyrazine-2-carboxamide

Introduction

CAS No. :	17890-77-6	MDL No. :	MFCD13689185
Formula :	C5H5BrN4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PBCURFNSKTTYGF-UHFFFAOYSA-N
M.W :	217.02	Pubchem ID :	470899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.23
TPSA :	94.89 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.24
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	8.45 mg/ml ; 0.0389 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	9.54 mg/ml ; 0.0439 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	3.92 mg/ml ; 0.0181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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