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Osthole

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Osthole
IUPAC Name: 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
Molecular Formula: C15H16O3
SMILES: CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
Inchi: 1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
Inchi Key: MBRLOUHOWLUMFF-UHFFFAOYSA-N
Cas No: 484-12-8

Functional Group

Alkene
Ethers
Ketones

Drug Likeness

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

Cross References

PubChem: 10228
Zinc: ZINC566
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 244.29
Mass (g/mol) 244.11
Molar Refractivity 72.70
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings 2
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 18
Aromatic Heavy Atoms 10
Melting Point (°C) 82.00 to 84.00
Boiling Point (°C@760.00mm Hg) 396.00 to 397.00
Vapor Pressure (mmHg@25.00 °C) 0.000001
Vapor Density (Air =1)
Fraction Csp3 0.27
LogP 3.31
iLOGP 2.93
XLOGP3 3.81
WLOGP 3.31
MLOGP 2.63
ESOL Log S -3.97
ESOL Solubility (mg/ml) 0.026
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.33
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.01
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) -5.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.748
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.706
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 1
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0