5-Bromo-1-methyl-1H-pyrazin-2-one

Introduction

CAS No. :	1243288-53-0	MDL No. :	MFCD16659841
Formula :	C5H5BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OUTMOQVYGNSIMU-UHFFFAOYSA-N
M.W :	189.01	Pubchem ID :	53418788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	37.46
TPSA :	34.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.45 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	40.6 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.0 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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