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Patulin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Patulin
IUPAC Name: 4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one
Molecular Formula: C7H6O4
SMILES: C1C=C2C(=CC(=O)O2)C(O1)O
Inchi: 1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
Inchi Key: ZRWPUFFVAOMMNM-UHFFFAOYSA-N
Cas No: 247172-18-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 4696
Zinc: ZINC3874615
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.12
Mass (g/mol) 154.027
Molar Refractivity 34.12
Net Charge
HBD 1
HBA 4
Rt Bonds 0
Rings 2
TPSA 55.76
Hetero Atoms 4
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 111
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP -0.298
iLOGP 1.19
XLOGP3 -0.99
WLOGP -0.30
MLOGP -0.30
ESOL Log S -0.17
ESOL Solubility (mg/ml) 104
ESOL Solubility (mol/l) 0.673
ESOL Class: esol_class Very soluble
Ali Log S 0.31
Ali Solubility (mg/ml) 311
Ali Solubility (mol/l) 2.02
Ali Class Highly soluble
Silicos-IT LogSw 0.13
Silicos-IT Solubility (mg/ml) 208
Silicos-IT Solubility (mol/l) 1.35
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.94
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.523
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.352
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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