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Triethylenemelamine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Triethylenemelamine
IUPAC Name: 2,4,6-tris(aziridin-1-yl)-1,3,5-triazine
Molecular Formula: C9H12N6
SMILES: C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4
Inchi: 1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2
Inchi Key: IUCJMVBFZDHPDX-UHFFFAOYSA-N
Cas No: 51-18-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 5799
Zinc: ZINC1530868
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.23
Mass (g/mol) 204.112
Molar Refractivity 64.91
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings 4
TPSA 47.70
Hetero Atoms 6
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -0.668
iLOGP 2.44
XLOGP3 0.66
WLOGP -1.81
MLOGP -0.08
ESOL Log S -1.62
ESOL Solubility (mg/ml) 4.9
ESOL Solubility (mol/l) 0.024
ESOL Class: esol_class Very soluble
Ali Log S -1.24
Ali Solubility (mg/ml) 11.8
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -0.95
Silicos-IT Solubility (mg/ml) 23
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.64
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.302
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