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Apiole

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Apiole
IUPAC Name: 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
Molecular Formula: C12H14O4
SMILES: COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
Inchi: 1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
Inchi Key: QQRSPHJOOXUALR-UHFFFAOYSA-N
Cas No: 523-80-8

Functional Group

Alkene
Ethers

Drug Likeness

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

Cross References

PubChem: 10659
Zinc: ZINC48 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.24
Mass (g/mol) 222.089
Molar Refractivity 59.59
Net Charge
HBD
HBA 4
Rt Bonds 4
Rings 2
TPSA 36.92
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 29.00 to 30.00
Boiling Point (°C@760.00mm Hg) 294.00 to 295.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.161
iLOGP 2.85
XLOGP3 2.75
WLOGP 2.16
MLOGP 1.40
ESOL Log S -2.96
ESOL Solubility (mg/ml) 0.242
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.18
Ali Solubility (mg/ml) 0.15
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.26
Silicos-IT Solubility (mg/ml) 0.12
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.877
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.246
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