Pyrazine-2,5-dicarboxylic acid dihydrate

Introduction

CAS No. :	205692-63-3	MDL No. :	MFCD00216919
Formula :	C6H8N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	204.14	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	42.05
TPSA :	118.84 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) :	-8.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.15
Log Po/w (XLOGP3) :	-1.45
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	-3.11
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	-1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	85.6 mg/ml ; 0.419 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	58.6 mg/ml ; 0.287 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	82.6 mg/ml ; 0.405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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