1,2,3,4-Tetrahydro-2,3-dioxoquinoxaline-6-carboxylic acid

Introduction

CAS No. :	14121-55-2	MDL No. :	MFCD00907425
Formula :	C9H6N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGJDUUUPLPMKSN-UHFFFAOYSA-N
M.W :	206.15	Pubchem ID :	84211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.15
TPSA :	103.02 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	8.69 mg/ml ; 0.0421 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	7.58 mg/ml ; 0.0368 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.618 mg/ml ; 0.003 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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