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8,9-Dehydrotheaspirone

Odors

Receptor Interaction

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

General Information

Common Name: 8,9-Dehydrotheaspirone
IUPAC Name: 2,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
Molecular Formula: C13H18O2
SMILES: CC1C(=O)CC2(O1)C(=CC=CC2(C)C)C
Inchi: 1S/C13H18O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h5-7,10H,8H2,1-4H3
Inchi Key: XGVYEIAYIQAWHE-UHFFFAOYSA-N
Cas No: 80722-28-7

Functional Group

Alkene
Ketones
Spiro

Drug Likeness

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

Cross References

PubChem: 6428985
Zinc: ZINC33951304
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.28
Mass (g/mol) 206.131
Molar Refractivity 60.49
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 15
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 0.62
LogP 2.645
iLOGP 2.57
XLOGP3 2.16
WLOGP 2.65
MLOGP 2.02
ESOL Log S -2.48
ESOL Solubility (mg/ml) 0.683
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.34
Ali Solubility (mg/ml) 0.93
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.59
Silicos-IT Solubility (mg/ml) 0.53
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) -6.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.995
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.975
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