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Dihydro-beta-ionone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dihydro-beta-ionone
IUPAC Name: 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
Molecular Formula: C11H18N2
SMILES: CC1=C(C(CCC1)(C)C)CCC(=O)C
Inchi: 1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
Inchi Key: QJJDNZGPQDGNDX-UHFFFAOYSA-N
Cas No: 17283-81-7

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 519382
Zinc: ZINC2565574
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.27
Mass (g/mol) 194.167
Molar Refractivity 56.16
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 25.78
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 261.00 to 262.00
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1)
Fraction Csp3 0.64
LogP 3.882
iLOGP 2.59
XLOGP3 2.53
WLOGP 2.68
MLOGP 1.46
ESOL Log S -2.68
ESOL Solubility (mg/ml) 0.37
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.72
Ali Solubility (mg/ml) 0.34
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.06
Silicos-IT Solubility (mg/ml) 0.02
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) -5.59
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.91
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.891
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