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Celestolide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Celestolide
IUPAC Name: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
Molecular Formula: C17H24O
SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
Inchi: 1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
Inchi Key: IKTHMQYJOWTSJO-UHFFFAOYSA-N
Cas No: 13171-00-1

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 61585
Zinc: ZINC3881431
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 244.37
Mass (g/mol) 244.183
Molar Refractivity 78.03
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C) 68.00 to 71.00
Boiling Point (°C@760.00mm Hg) 08.00 to 309.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.59
LogP 4.411
iLOGP 3.27
XLOGP3 4.99
WLOGP 4.41
MLOGP 3.87
ESOL Log S -4.61
ESOL Solubility (mg/ml) 0.006
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.09
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.54
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.96
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.777
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0