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Ficifuranone A
- Family: Fungi - Amphisphaeriaceae
- Kingdom: Fungi
- Class: Lignan
| Canonical Smiles | OC(=O)CCCC1=C(C)C(=O)OC1 |
|---|---|
| InChI | InChI=1S/C9H12O4/c1-6-7(5-13-9(6)12)3-2-4-8(10)11/h2-5H2,1H3,(H,10,11) |
| InChIKey | QFWGZKOYLFAYDY-UHFFFAOYSA-N |
| Formula | C9H12O4 |
| HBA | 3 |
| HBD | 1 |
| MW | 184.19 |
| Rotatable Bonds | 4 |
| TPSA | 63.6 |
| LogP | 1.11 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.56 |
| Exact Mass | 184.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pseudopestalotiopsis theae | Amphisphaeriaceae | Fungi | 218556 |
Showing of synonyms
Ficifuranone A
4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid
4-(4-Methyl-5-oxo-2,5-dihydrofuran-3-yl)butanoate
CHEBI:200703
4-(4-methyl-5-oxo-2H-uran-3-yl)butanoic acid
No compound-protein relationship available.
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 184.19 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.81
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.65
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.31
- Plasma Protein Binding
- 10.03
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.54
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.44
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.25
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.28
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.61
- Rat (Acute)
- 1.59
- Rat (Chronic Oral)
- 1.7
- Fathead Minnow
- 3.87
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 307.48
- Hydration Free Energy
- -8.54
- Log(D) at pH=7.4
- -0.99
- Log(P)
- 0.37
- Log S
- -0.65
- Log(Vapor Pressure)
- -5.54
- Melting Point
- 75.68
- pKa Acid
- 4.24
- pKa Basic
- 7.54