Methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate

Introduction

CAS No. :	13457-23-3	MDL No. :	MFCD27952581
Formula :	C7H8BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKVSTTVEIRVEMS-UHFFFAOYSA-N
M.W :	246.06	Pubchem ID :	72942094
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.32
TPSA :	64.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.513 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.366 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.232 mg/ml ; 0.000942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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