6966-01-4|Methyl 3-amino-6-bromopyrazine-2-carboxylate

Introduction

CAS No. :	6966-01-4	MDL No. :	MFCD00834964
Formula :	C6H6BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CNXSIRHOIFRMOB-UHFFFAOYSA-N
M.W :	232.03	Pubchem ID :	227251
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.42
TPSA :	78.1 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.24 mg/ml ; 0.00534 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.849 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.37 mg/ml ; 0.00589 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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