Methyl 6-bromo-5-methylpyrazine-2-carboxylate

Introduction

CAS No. :	1166827-91-3	MDL No. :	MFCD24849554
Formula :	C7H7BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZPBBQPUHKINGG-UHFFFAOYSA-N
M.W :	231.05	Pubchem ID :	57992067
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.98
TPSA :	52.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.95 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.89 mg/ml ; 0.00818 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.244 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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