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Dimethylionone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dimethylionone
IUPAC Name: (E)-2-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
Molecular Formula: C15H24O
SMILES: CCC(=O)C(=CC1C(=CCCC1(C)C)C)C
Inchi: 1S/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h8,10,13H,6-7,9H2,1-5H3/b12-10+
Inchi Key: UNAJREJGSQDJGU-ZRDIBKRKSA-N
Cas No: 72117-72-7

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: 6441344
Zinc: ZINC5768006
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.35
Mass (g/mol) 220.183
Molar Refractivity 71.10
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 302.00 to 303.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 4.294
iLOGP 3.05
XLOGP3 3.81
WLOGP 4.29
MLOGP 3.46
ESOL Log S -3.41
ESOL Solubility (mg/ml) 0.086
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.86
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.44
Silicos-IT Solubility (mg/ml) 0.08
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) -4.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.792
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.233
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