OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

6-Methylcoumarin

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: 6-Methylcoumarin
IUPAC Name: 6-methylchromen-2-one
Molecular Formula: C10H8O2
SMILES: CC1=CC2=C(C=C1)OC(=O)C=C2
Inchi: 1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
Inchi Key: FXFYOPQLGGEACP-UHFFFAOYSA-N
Cas No: 92-48-8

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 7092
Zinc: ZINC57740
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.17
Mass (g/mol) 160.052
Molar Refractivity 47.45
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 10
Melting Point (°C) 73.00 to 79.00
Boiling Point (°C@760.00mm Hg) 303
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 2.101
iLOGP 2.03
XLOGP3 1.75
WLOGP 2.10
MLOGP 1.95
ESOL Log S -2.55
ESOL Solubility (mg/ml) 0.449
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.00
Ali Solubility (mg/ml) 1.6
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.99
Silicos-IT Solubility (mg/ml) 0.02
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) -6.03
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.842
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.815
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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