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Uric acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Uric acid
IUPAC Name: 7,9-dihydro-3H-purine-2,6,8-trione
Molecular Formula: C5H4N4O3
SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O
Inchi: 1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Inchi Key: LEHOTFFKMJEONL-UHFFFAOYSA-N
Cas No: 69-93-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 1175
Zinc: ZINC2041003
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.11
Mass (g/mol) 168.028
Molar Refractivity 40.16
Net Charge
HBD 4
HBA 3
Rt Bonds 0
Rings 2
TPSA 114.37
Hetero Atoms 7
Heavy Atoms 12
Aromatic Heavy Atoms 9
Melting Point (°C) > 300
Boiling Point (°C@760.00mm Hg) 863.00 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -1.355
iLOGP -0.20
XLOGP3 -1.91
WLOGP -1.77
MLOGP -1.32
ESOL Log S -0.23
ESOL Solubility (mg/ml) 98.1
ESOL Solubility (mol/l) 0.583
ESOL Class: esol_class Very soluble
Ali Log S 0.03
Ali Solubility (mg/ml) 180
Ali Solubility (mol/l) 1.07
Ali Class Highly soluble
Silicos-IT LogSw -1.88
Silicos-IT Solubility (mg/ml) 2.21
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.68
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.261
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.534
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0