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Cyanuric acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Cyanuric acid
IUPAC Name: 1,3,5-triazinane-2,4,6-trione
Molecular Formula: C3H3N3O3
SMILES: C1(=O)NC(=O)NC(=O)N1
Inchi: 1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
Inchi Key: ZFSLODLOARCGLH-UHFFFAOYSA-N
Cas No: 108-80-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7956
Zinc: ZINC18044615
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 129.07
Mass (g/mol) 129.017
Molar Refractivity 28.30
Net Charge -1
HBD 3
HBA 3
Rt Bonds 0
Rings 1
TPSA 98.58
Hetero Atoms 6
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 360
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -2.249
iLOGP -0.17
XLOGP3 -1.17
WLOGP -2.25
MLOGP -1.76
ESOL Log S -0.40
ESOL Solubility (mg/ml) 51.8
ESOL Solubility (mol/l) 0.401
ESOL Class: esol_class Very soluble
Ali Log S -0.41
Ali Solubility (mg/ml) 50.5
Ali Solubility (mol/l) 0.39
Ali Class Very soluble
Silicos-IT LogSw -0.96
Silicos-IT Solubility (mg/ml) 14.1
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.92
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.015
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.061
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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