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7-Methoxycoumarin

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 7-Methoxycoumarin
IUPAC Name: 7-methoxychromen-2-one
Molecular Formula: C10H8O3
SMILES: COC1=CC2=C(C=C1)C=CC(=O)O2
Inchi: 1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
Inchi Key: LIIALPBMIOVAHH-UHFFFAOYSA-N
Cas No: 531-59-9

Functional Group

Esters
Ethers
Lactone

Drug Likeness

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

Cross References

PubChem: 10748
Zinc: ZINC391177
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 176.17
Mass (g/mol) 176.047
Molar Refractivity 48.98
Net Charge
HBD
HBA 3
Rt Bonds 1
Rings 2
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 10
Melting Point (°C) 117.00 to 121.00
Boiling Point (°C@760.00mm Hg) 334.00 to 335.00
Vapor Pressure (mmHg@25.00 °C) 0.000121
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 1.802
iLOGP 2.06
XLOGP3 1.74
WLOGP 1.80
MLOGP 1.34
ESOL Log S -2.53
ESOL Solubility (mg/ml) 0.518
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.19
Ali Solubility (mg/ml) 1.15
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.74
Silicos-IT Solubility (mg/ml) 0.03
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) -6.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.034
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.707
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
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