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Coumarin

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Evidences:

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: Coumarin
IUPAC Name: chromen-2-one
Molecular Formula: C9H6O2
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Inchi: 1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Inchi Key: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Cas No: 91-64-5

Functional Group

Esters
Lactone

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 323
Zinc: ZINC74709
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.14
Mass (g/mol) 146.14
Molar Refractivity 42.48
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 10
Melting Point (°C) 68.00 to 74.00
Boiling Point (°C@760.00mm Hg) 297.00 to 301.00
Vapor Pressure (mmHg@25.00 °C) 0.1
Vapor Density (Air =1) 5.1
Fraction Csp3 0.00
LogP 1.793
iLOGP 1.75
XLOGP3 1.39
WLOGP 1.79
MLOGP 1.65
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.742
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -1.63
Ali Solubility (mg/ml) 3.44
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.59
Silicos-IT Solubility (mg/ml) 0.04
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) -6.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.865
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.514
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
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