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Bergaptol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bergaptol
IUPAC Name: 4-hydroxyfuro[3,2-g]chromen-7-one
Molecular Formula: C11H6O4
SMILES: C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O
Inchi: 1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
Inchi Key: GIJHDGJRTUSBJR-UHFFFAOYSA-N
Cas No: 486-60-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 5280371
Zinc: ZINC5842977
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 384.64
Mass (g/mol) 202.027
Molar Refractivity 125.04
Net Charge -1
HBD 1
HBA 1
Rt Bonds 6
Rings 3
TPSA 20.23
Hetero Atoms 4
Heavy Atoms 28
Aromatic Heavy Atoms 0
Melting Point (°C) 280.00 to 282.00
Boiling Point (°C@760.00mm Hg) 311.00 to 312.00
Vapor Pressure (mmHg@25.00 °C) 0.000299
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP 2.245
iLOGP 5.08
XLOGP3 7.95
WLOGP 7.62
MLOGP 6.13
ESOL Log S -6.84
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -8.23
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.01
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.127
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.773
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0