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Tuberose lactone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Tuberose lactone
IUPAC Name: 5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one
Molecular Formula: C10H12O3
SMILES: CCC=CCC=CCC1CCC(=O)O1
Inchi: 1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3-,7-6-
Inchi Key: YNHBLISDDXOUDQ-CWWKMNTPSA-N
Cas No: 153175-57-6

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 12980879
Zinc: ZINC13480074
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.20
Mass (g/mol) 194.131
Molar Refractivity 49.52
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 1
TPSA 46.53
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 257.00 
Vapor Pressure (mmHg@25.00 °C) 0.000197
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.995
iLOGP 1.66
XLOGP3 3.68
WLOGP 1.88
MLOGP 1.94
ESOL Log S -3.42
ESOL Solubility (mg/ml) 0.069
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.35
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.69
Silicos-IT Solubility (mg/ml) 0.37
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) -4.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.704
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.623
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