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Gentisylquinone
- Family: Fungi - Incertae sedis
- Kingdom: Fungi
- Class: Quinone
| Canonical Smiles | OCC1=CC(=O)C=CC1=O |
|---|---|
| InChI | InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8H,4H2 |
| InChIKey | MTRBCJLZPRDOGJ-UHFFFAOYSA-N |
| Formula | C7H6O3 |
| HBA | 3 |
| HBD | 1 |
| MW | 138.12 |
| Rotatable Bonds | 1 |
| TPSA | 54.37 |
| LogP | -0.39 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.14 |
| Exact Mass | 138.03 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Geosmithia langdonii | Incertae sedis | Fungi | 240214 |
Showing of synonyms
Gentisylquinone
2-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
644-17-7
P-Benzoquinone, 2-(hydroxymethyl)-
BRN 1934843
2-(Hydroxymethyl)-p-benzoquinone
Gentisinchinon
SCHEMBL5145016
CHEMBL4127441
MTRBCJLZPRDOGJ-UHFFFAOYSA-
DTXSID20214647
MFCD01663152
AKOS006372931
2-(Hydroxymethyl)-2,5-cyclohexadiene-1,4-dione
InChI=1/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8H,4H2
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)C=C1
Level: 0
Mol. Weight: 138.12 g/mol
Anti-leishmanial
Absorption
- Caco-2 (logPapp)
- -4.45
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.54
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.18
- Plasma Protein Binding
- 19.15
- 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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.64
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.19
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.17
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.42
- 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
- 0.3
- Rat (Acute)
- 2.64
- Rat (Chronic Oral)
- 2.25
- Fathead Minnow
- 3.62
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 292.33
- Hydration Free Energy
- -10.8
- Log(D) at pH=7.4
- -0.16
- Log(P)
- -0.26
- Log S
- -0.73
- Log(Vapor Pressure)
- -4.61
- Melting Point
- 111.15
- pKa Acid
- 7.59
- pKa Basic
- 6.36
No predicted protein targets found for this compound.