5-(Ethoxycarbonyl)-3,6-dimethylpyrazine-2-carboxylic acid

Introduction

CAS No. :	2091155-40-5	MDL No. :	N/A
Formula :	C10H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZELAMRQJLNDOR-UHFFFAOYSA-N
M.W :	224.21	Pubchem ID :	131619562
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.01
TPSA :	89.38 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	3.0 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-2.47
Solubility :	0.767 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.15 mg/ml ; 0.00513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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