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Sclareolide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Sclareolide
IUPAC Name: (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
Molecular Formula: C13H20O2
SMILES: CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C
Inchi: 1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
Inchi Key: IMKJGXCIJJXALX-SHUKQUCYSA-N
Cas No: 564-20-5

Functional Group

Ketones
Lactone

Drug Likeness

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

Cross References

PubChem: 929262
Zinc: ZINC519827
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 208.30
Mass (g/mol) 250.193
Molar Refractivity 60.93
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 3
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 124.00 to 127.00
Boiling Point (°C@760.00mm Hg) 320.00 to 321.00
Vapor Pressure (mmHg@25.00 °C) 0.000299
Vapor Density (Air =1)
Fraction Csp3 0.77
LogP 3.935
iLOGP 2.81
XLOGP3 4.27
WLOGP 2.93
MLOGP 2.92
ESOL Log S -3.56
ESOL Solubility (mg/ml) 0.058
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.53
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.76
Silicos-IT Solubility (mg/ml) 0.36
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) -4.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.959
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.323
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
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 1
OCT2 inhibitor 0