Pyrazine-2,6-dicarboxylic acid

Introduction

CAS No. :	940-07-8	MDL No. :	MFCD08694102
Formula :	C6H4N2O4	Boiling Point :	-
Linear Structure Formula :	N2C4H2(COOH)2	InChI Key :	CGGUNVYOABLSQD-UHFFFAOYSA-N
M.W :	168.11	Pubchem ID :	11601391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.95
TPSA :	100.38 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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.75
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-1.53
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	-0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	26.3 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	12.2 mg/ml ; 0.0724 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	68.0 mg/ml ; 0.405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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