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3,3-dimethylfilicinic acid
- Family: Plantae - Rosaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | O=C1C(C)(C)C(=O)CC(=O)C1(C)C |
|---|---|
| InChI | InChI=1S/C10H14O3/c1-9(2)6(11)5-7(12)10(3,4)8(9)13/h5H2,1-4H3 |
| InChIKey | DOZWCONHUMHEPS-UHFFFAOYSA-N |
| Formula | C10H14O3 |
| HBA | 3 |
| HBD | 0 |
| MW | 182.22 |
| Rotatable Bonds | 0 |
| TPSA | 51.21 |
| LogP | 1.15 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 182.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hagenia abyssinica | Rosaceae | Plantae | 57921 |
Showing of synonyms
3,3-dimethylfilicinic acid
2,2,4,4-tetramethylcyclohexane-1,3,5-trione
7181-79-5
2,2,4,4-tetramethyl-1,3,5-cyclohexanetrione
SCHEMBL125758
CHEMBL3354994
DTXSID50472112
DOZWCONHUMHEPS-UHFFFAOYSA-N
Tetramethylcyclohexa-1,3,5-trione
2,2,6,6-Tetramethylcyclohexane-1,3,5-trione
4,4,6,6-tetramethyl-1,3,5-cyclohexanetrione
No compound-protein relationship available.
SMILES: O=C1CC(=O)CC(=O)C1
Level: 0
Mol. Weight: 182.22 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.17
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.5
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.52
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.45
- Plasma Protein Binding
- 21.99
- 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
- 6.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.42
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.16
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.35
- 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
- -1.19
- Rat (Acute)
- 2.25
- Rat (Chronic Oral)
- 1.56
- Fathead Minnow
- 3.49
- 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
- 229.63
- Hydration Free Energy
- -7.4
- Log(D) at pH=7.4
- -0.24
- Log(P)
- 1.15
- Log S
- -0.91
- Log(Vapor Pressure)
- -1.66
- Melting Point
- 161.85
- pKa Acid
- 5.33
- pKa Basic
- 2.56
No predicted protein targets found for this compound.