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Isovaleryl (IV)
- Family: Plantae - Rosaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | [CH2-]C(=C)CC#[O+] |
|---|---|
| InChI | InChI=1S/C5H6O/c1-5(2)3-4-6/h1-3H2 |
| InChIKey | OTWQMCFLGCLXRY-UHFFFAOYSA-N |
| Formula | C5H6O |
| HBA | 0 |
| HBD | 0 |
| MW | 82.1 |
| Rotatable Bonds | 1 |
| TPSA | 19.9 |
| LogP | 1.16 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.2 |
| Exact Mass | 82.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hagenia abyssinica | Rosaceae | Plantae | 57921 |
Showing of synonyms
Isovaleryl (IV)
Pubchem:
53627559
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -3.96
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.49
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.86
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.1
- Plasma Protein Binding
- -3.09
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- 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
- 8.6
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.92
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.29
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.93
- 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
- 2.81
- Rat (Acute)
- 1.81
- Rat (Chronic Oral)
- 2.02
- Fathead Minnow
- 3.79
- 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
- 95.15
- Hydration Free Energy
- 1.69
- Log(D) at pH=7.4
- 0.16
- Log(P)
- 0.39
- Log S
- -0.53
- Log(Vapor Pressure)
- 1.25
- Melting Point
- -60.98
- pKa Acid
- 9.08
- pKa Basic
- 10.37
No predicted protein targets found for this compound.