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Apritone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Apritone
IUPAC Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one
Molecular Formula: C15H24O
SMILES: CC(=CCCC(=CCC1CCCC1=O)C)C
Inchi: 1S/C15H24O/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h6,10,14H,4-5,7-9,11H2,1-3H3/b13-10+
Inchi Key: ZNSALEJHPSBXDK-JLHYYAGUSA-N
Cas No: 68133-79-9

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 6437428
Zinc: ZINC2384631
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.35
Mass (g/mol) 220.183
Molar Refractivity 71.36
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 80.00 @ 4.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) >1
Fraction Csp3 0.67
LogP 4.438
iLOGP 3.34
XLOGP3 4.25
WLOGP 4.44
MLOGP 3.46
ESOL Log S -3.55
ESOL Solubility (mg/ml) 0.062
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.32
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.49
Silicos-IT Solubility (mg/ml) 0.07
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) -4.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.972
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.071
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