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beta-Ionol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: beta-Ionol
IUPAC Name: (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
Molecular Formula: C13H22O
SMILES: CC1=C(C(CCC1)(C)C)C=CC(C)O
Inchi: 1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+
Inchi Key: CNOPDZWOYFOHGN-BQYQJAHWSA-N
Cas No: 22029-76-1

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5373729
Zinc: ZINC4661832
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.31
Mass (g/mol) 194.167
Molar Refractivity 62.44
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 14
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) 0.000431
Vapor Density (Air =1) >1
Fraction Csp3 0.69
LogP 3.45
iLOGP 2.99
XLOGP3 2.90
WLOGP 3.45
MLOGP 3.04
ESOL Log S -2.74
ESOL Solubility (mg/ml) 0.354
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.99
Ali Solubility (mg/ml) 0.2
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.62
Silicos-IT Solubility (mg/ml) 0.46
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) -5.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.964
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.204
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 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0