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Bergapten

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bergapten
IUPAC Name: 4-methoxyfuro[3,2-g]chromen-7-one
Molecular Formula: C12H8O4
SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Inchi: 1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Inchi Key: BGEBZHIAGXMEMV-UHFFFAOYSA-N
Cas No: 484-20-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 2355
Zinc: ZINC57731
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 216.19
Mass (g/mol) 216.042
Molar Refractivity 58.75
Net Charge
HBD
HBA 4
Rt Bonds 1
Rings 3
TPSA 52.58
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 13
Melting Point (°C) 188.00 to 100.00
Boiling Point (°C@760.00mm Hg) 412.00 to 413.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 2.548
iLOGP 2.29
XLOGP3 1.93
WLOGP 2.55
MLOGP 1.18
ESOL Log S -2.93
ESOL Solubility (mg/ml) 0.253
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.66
Ali Solubility (mg/ml) 0.48
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.63
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.795
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.525
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 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0