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Hexazinone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Hexazinone
IUPAC Name: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione
Molecular Formula: C12H20N4O2
SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C
Inchi: 1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
Inchi Key: CAWXEEYDBZRFPE-UHFFFAOYSA-N
Cas No: 51235-04-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 39965
Zinc: ZINC900553
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 252.31
Mass (g/mol) 252.159
Molar Refractivity 71.41
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings 2
TPSA 60.13
Hetero Atoms 6
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C) 117.2
Boiling Point (°C@760.00mm Hg) Decomposes
Vapor Pressure (mmHg@25.00 °C) 2.25X10-7
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 0.513
iLOGP 2.63
XLOGP3 1.85
WLOGP 0.51
MLOGP 0.90
ESOL Log S -2.68
ESOL Solubility (mg/ml) 0.522
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.73
Ali Solubility (mg/ml) 0.47
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.38
Silicos-IT Solubility (mg/ml) 10.4
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.53
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.882
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.527
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0