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Amyl isoeugenol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Amyl isoeugenol
IUPAC Name: 2-methoxy-1-pentoxy-4-[(E)-prop-1-enyl]benzene
Molecular Formula: C15H22O2
SMILES: CCCCCOC1=C(C=C(C=C1)C=CC)OC
Inchi: 1S/C15H22O2/c1-4-6-7-11-17-14-10-9-13(8-5-2)12-15(14)16-3/h5,8-10,12H,4,6-7,11H2,1-3H3/b8-5+
Inchi Key: IKJFIKIKJWLIQS-VMPITWQZSA-N
Cas No: 10484-36-3

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 6437735
Zinc: ZINC5820737
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 234.33
Mass (g/mol) 234.162
Molar Refractivity 73.55
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 336.65
Vapor Pressure (mmHg@25.00 °C) 0.00021
Vapor Density (Air =1)
Fraction Csp3 0.47
LogP 4.297
iLOGP 3.80
XLOGP3 4.59
WLOGP 4.19
MLOGP 3.37
ESOL Log S -3.98
ESOL Solubility (mg/ml) 0.024
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.70
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.76
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) -4.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.194
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.813
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 1
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0