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3-methylfilicinic acid
- Family: Plantae - Rosaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | O=C1CC(O)C(C(=C1C)O)(C)C |
|---|---|
| InChI | InChI=1S/C9H14O3/c1-5-6(10)4-7(11)9(2,3)8(5)12/h7,11-12H,4H2,1-3H3 |
| InChIKey | VWFUHVWXAHCVRC-UHFFFAOYSA-N |
| Formula | C9H14O3 |
| HBA | 3 |
| HBD | 2 |
| MW | 170.21 |
| Rotatable Bonds | 0 |
| TPSA | 57.53 |
| LogP | 1.18 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 170.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hagenia abyssinica | Rosaceae | Plantae | 57921 |
Showing of synonyms
3-methylfilicinic acid
No compound-protein relationship available.
SMILES: O=C1C=CCCC1
Level: 0
Mol. Weight: 170.21 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.64
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.72
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.3
- Plasma Protein Binding
- 9.97
- 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
- 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
- 4.49
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.12
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.28
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.03
- 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
- 2.25
- Rat (Acute)
- 1.61
- Rat (Chronic Oral)
- 1.93
- Fathead Minnow
- 3.1
- 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
- 261.67
- Hydration Free Energy
- -11.86
- Log(D) at pH=7.4
- 0.08
- Log(P)
- 0.18
- Log S
- -0.19
- Log(Vapor Pressure)
- -4.11
- Melting Point
- 129.54
- pKa Acid
- 8.71
- pKa Basic
- 4.55
No predicted protein targets found for this compound.