3-Oxo-3,4-dihydropyrazine-2-carboxylic acid

Introduction

CAS No. :	20737-42-2	MDL No. :	MFCD00235136
Formula :	C5H4N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FJZRUSFQHBBTCC-UHFFFAOYSA-N
M.W :	140.10	Pubchem ID :	565962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.82
TPSA :	83.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-1.36
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	15.8 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	12.0 mg/ml ; 0.0857 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	17.4 mg/ml ; 0.124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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