Methyl 5-(bromomethyl)pyrazine-2-carboxylate

Introduction

CAS No. :	193966-70-0	MDL No. :	MFCD16036651
Formula :	C7H7BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIGRHUBIDWZLHR-UHFFFAOYSA-N
M.W :	231.05	Pubchem ID :	21973569
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.15
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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.93 mg/ml ; 0.0213 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	22.1 mg/ml ; 0.0958 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.235 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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