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Dehydrocostus lactone

Odors

Receptor Interaction

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

General Information

Common Name: Dehydrocostus lactone
IUPAC Name: (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Molecular Formula: C15H18O2
SMILES: C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
Inchi: 1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
Inchi Key: NETSQGRTUNRXEO-XUXIUFHCSA-N
Cas No: 477-43-0

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 73174
Zinc: ZINC6361655
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 230.30
Mass (g/mol) 230.131
Molar Refractivity 67.74
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 3
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 383.00 to 385.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.53
LogP 3.017
iLOGP 2.59
XLOGP3 2.62
WLOGP 3.02
MLOGP 3.26
ESOL Log S -2.92
ESOL Solubility (mg/ml) 0.278
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.82
Ali Solubility (mg/ml) 0.35
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.08
Silicos-IT Solubility (mg/ml) 0.19
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) -5.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.392
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.445
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
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