3-Hydroxy-5,6-dimethylpyrazine-2-carboxylic acid

Introduction

CAS No. :	57796-64-2	MDL No. :	MFCD26938571
Formula :	C7H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAUAWDMQKHADMP-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	307187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.95
TPSA :	83.31 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.68 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-2.31
Solubility :	0.829 mg/ml ; 0.00493 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	10.2 mg/ml ; 0.0604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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