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Nonyl nonan-1-oate

Odors

Receptor Interaction

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

General Information

Common Name: Nonyl nonan-1-oate
IUPAC Name: nonyl nonanoate
Molecular Formula: C10H16O
SMILES: CCCCCCCCCOC(=O)CCCCCCCC
Inchi: 1S/C18H36O2/c1-3-5-7-9-11-13-15-17-20-18(19)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
Inchi Key: WWDHABCVIVMHKP-UHFFFAOYSA-N
Cas No: 87310-12-1

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 522874
Zinc: ZINC103830120
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 284.272
Molar Refractivity 46.64
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 9.23
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 315.00 to 317.00
Vapor Pressure (mmHg@25.00 °C) 0.000126
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 6.031
iLOGP 2.50
XLOGP3 1.89
WLOGP 2.52
MLOGP 2.30
ESOL Log S -1.97
ESOL Solubility (mg/ml) 1.61
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -1.71
Ali Solubility (mg/ml) 2.99
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.98
Silicos-IT Solubility (mg/ml) 1.58
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) -5.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.781
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.758
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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