2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Introduction

CAS No. :	65-86-1	MDL No. :	MFCD00006027
Formula :	C5H4N2O4	Boiling Point :	-
Linear Structure Formula :	C4HO2(NH)2CO2H	InChI Key :	PXQPEWDEAKTCGB-UHFFFAOYSA-N
M.W :	156.10	Pubchem ID :	967
Synonyms :	6-Carboxyuracil;Vitamin B13	Chemical Name :	2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	34.64
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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.08
Log Po/w (XLOGP3) :	-0.83
Log Po/w (WLOGP) :	-1.24
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	0.65
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) :	-0.62
Solubility :	37.2 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	21.9 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	23.3 mg/ml ; 0.149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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