5-Carboxy-2-methylpyrazine 1-oxide

Introduction

CAS No. :	51037-30-0	MDL No. :	MFCD00865757
Formula :	C6H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJQOOSBJCLSSEY-UHFFFAOYSA-N
M.W :	154.12	Pubchem ID :	5310993
Synonyms :	K-9321	Chemical Name :	5-Carboxy-2-methylpyrazine 1-oxide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.32
TPSA :	75.65 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) :	-7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.29
Log Po/w (XLOGP3) :	-0.95
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	-0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	45.0 mg/ml ; 0.292 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	108.0 mg/ml ; 0.701 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.0
Solubility :	153.0 mg/ml ; 0.995 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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