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Dihydro-beta-ionol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dihydro-beta-ionol
IUPAC Name: 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol
Molecular Formula: C7H9NO
SMILES: CC1=C(C(CCC1)(C)C)CCC(C)O
Inchi: 1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3
Inchi Key: VSYLEWGIVLSDIY-UHFFFAOYSA-N
Cas No: 3293-47-8

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 579336
Zinc: ZINC14822381
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 123.15
Mass (g/mol) 196.183
Molar Refractivity 35.89
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 22.00
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C) 38.00 to 40.00
Boiling Point (°C@760.00mm Hg) 234.00 
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 3.674
iLOGP 1.54
XLOGP3 0.76
WLOGP 1.32
MLOGP 0.17
ESOL Log S -1.36
ESOL Solubility (mg/ml) 5.36
ESOL Solubility (mol/l) 0.044
ESOL Class: esol_class Very soluble
Ali Log S -0.80
Ali Solubility (mg/ml) 19.4
Ali Solubility (mol/l) 0.16
Ali Class Very soluble
Silicos-IT LogSw -1.48
Silicos-IT Solubility (mg/ml) 4.11
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.943
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.636
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