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Cycluron

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cycluron
IUPAC Name: 3-cyclooctyl-1,1-dimethylurea
Molecular Formula: C11H22N2O
SMILES: CN(C)C(=O)NC1CCCCCCC1
Inchi: 1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)
Inchi Key: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
Cas No: 2163-69-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 16554
Zinc: ZINC13829508
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.31
Mass (g/mol) 198.173
Molar Refractivity 59.16
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings 1
TPSA 32.34
Hetero Atoms 3
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 138
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.91
LogP 2.37
iLOGP 2.68
XLOGP3 2.45
WLOGP 2.37
MLOGP 2.01
ESOL Log S -2.41
ESOL Solubility (mg/ml) 0.763
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.77
Ali Solubility (mg/ml) 0.34
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.99
Silicos-IT Solubility (mg/ml) 2.03
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.523
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.173
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
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