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3-Oxo-alpha-ionol

Odors

Receptor Interaction

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

General Information

Common Name: 3-Oxo-alpha-ionol
IUPAC Name: 4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Molecular Formula: C13H20O2
SMILES: CC1=CC(=O)CC(C1C=CC(C)O)(C)C
Inchi: 1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+
Inchi Key: MDCGEAGEQVMWPE-AATRIKPKSA-N
Cas No: 34318-21-3

Functional Group

Alcohols
Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 5370052
Zinc: ZINC14587632
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 208.30
Mass (g/mol) 208.146
Molar Refractivity 62.64
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 315.00 to 316.00
Vapor Pressure (mmHg@25.00 °C) 0.000036
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.485
iLOGP 2.27
XLOGP3 1.63
WLOGP 2.48
MLOGP 2.02
ESOL Log S -2.03
ESOL Solubility (mg/ml) 1.96
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.03
Ali Solubility (mg/ml) 1.96
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.06
Silicos-IT Solubility (mg/ml) 1.8
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) -6.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.852
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.641
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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