OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Geranyl octanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Geranyl octanoate
IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate
Molecular Formula: C18H32O2
SMILES: CCCCCCCC(=O)OCC=C(C)CCC=C(C)C
Inchi: 1S/C18H32O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,14H,5-10,12-13,15H2,1-4H3/b17-14+
Inchi Key: YYBMOGCOPQVSLQ-SAPNQHFASA-N
Cas No: 51532-26-4

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6365696
Zinc: ZINC2384594
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 280.45
Mass (g/mol) 280.24
Molar Refractivity 88.98
Net Charge
HBD
HBA 2
Rt Bonds 12
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 20
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 305.00 
Vapor Pressure (mmHg@25.00 °C) 0.000016
Vapor Density (Air =1)
Fraction Csp3 0.72
LogP 5.583
iLOGP 4.02
XLOGP3 7.03
WLOGP 5.58
MLOGP 4.47
ESOL Log S -5.22
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.40
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.94
Silicos-IT Solubility (mg/ml) 0
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) -3.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.794
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.085
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 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0