3,5-Dibromo-1-methylpyrazin-2(1H)-one

Introduction

CAS No. :	87486-34-8	MDL No. :	MFCD12022617
Formula :	C5H4Br2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LNVJQIHAUHVGEV-UHFFFAOYSA-N
M.W :	267.91	Pubchem ID :	13062969
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.16
TPSA :	34.89 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.355 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	4.06 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.399 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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