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Furan-2,3-diol
- Family: Fungi - Xylariaceae
- Kingdom: Fungi, Plantae
- Class: Furan
| Canonical Smiles | Oc1occc1O |
|---|---|
| InChI | InChI=1S/C4H4O3/c5-3-1-2-7-4(3)6/h1-2,5-6H |
| InChIKey | XOVCEWUXUQBVHB-UHFFFAOYSA-N |
| Formula | C4H4O3 |
| HBA | 3 |
| HBD | 2 |
| MW | 100.07 |
| Rotatable Bonds | 0 |
| TPSA | 53.6 |
| LogP | 0.69 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.0 |
| Exact Mass | 100.02 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Citrus x paradisi | Rutaceae | Plantae | 37656 |
| 2 | Xylaria sp | Xylariaceae | Fungi | 1715255 |
Showing of synonyms
Furan-2,3-diol
Dihydroxyfuran
144842-16-0
SCHEMBL362945
- Tegha HF, Jouda J-B, et al. (2021). A new chromene derivative and a new polyalcohol isolated from the fungus Xylaria sp. 111A associated with Garcinia polyantha leaves. Natural product communications, 2021, 16(1), 1-5. [View]
- Noulala CGT, Ouete JLN, et al. (2023). Coumarinolignoid and Indole Alkaloids from the Roots of the Hybrid Plant Citrus × paradisi Macfad (Rutaceae). Molecules. 2023, 28(3), 1078. [View] [PubMed]
No compound-protein relationship available.
SMILES: c1ccoc1
Level: 0
Mol. Weight: 100.07 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.4
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.61
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.45
- Plasma Protein Binding
- 14.46
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.05
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.5
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.86
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.67
- Micronucleos
- Toxic
- 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
- 2.89
- Rat (Acute)
- 1.87
- Rat (Chronic Oral)
- 2.53
- Fathead Minnow
- 3.07
- 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
- 229.82
- Hydration Free Energy
- -8.73
- Log(D) at pH=7.4
- -0.67
- Log(P)
- -0.41
- Log S
- 0.3
- Log(Vapor Pressure)
- -1.76
- Melting Point
- 96.36
- pKa Acid
- 3.91
- pKa Basic
- 4.72
No predicted protein targets found for this compound.