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Siduron

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Siduron
IUPAC Name: 1-(2-methylcyclohexyl)-3-phenylurea
Molecular Formula: C14H20N2O
SMILES: CC1CCCCC1NC(=O)NC2=CC=CC=C2
Inchi: 1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)
Inchi Key: JXVIIQLNUPXOII-UHFFFAOYSA-N
Cas No: 1982-49-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 16116
Zinc: ZINC395839
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 232.32
Mass (g/mol) 232.158
Molar Refractivity 70.67
Net Charge
HBD 2
HBA 1
Rt Bonds 4
Rings 2
TPSA 41.13
Hetero Atoms 3
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C) 135.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 3.387
iLOGP 2.72
XLOGP3 3.80
WLOGP 3.20
MLOGP 2.80
ESOL Log S -3.67
ESOL Solubility (mg/ml) 0.05
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.36
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.05
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.761
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.457
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
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