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2,2-dimethyl propanoic acid-1-[(acetyloxy)methyl]-4-oxobutyl ester
- Family: Plantae - Cannabaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | C(=O)(C(C)(C)C)OC(CCC=O)COC(=O)C |
|---|---|
| InChI | InChI=1S/C12H20O5/c1-9(14)16-8-10(6-5-7-13)17-11(15)12(2,3)4/h7,10H,5-6,8H2,1-4H3 |
| InChIKey | PHWVCBDMRIVURZ-UHFFFAOYSA-N |
| Formula | C12H20O5 |
| HBA | 5 |
| HBD | 0 |
| MW | 244.29 |
| Rotatable Bonds | 6 |
| TPSA | 69.67 |
| LogP | 1.49 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 244.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Celtis africana | Cannabaceae | Plantae | 266494 |
Showing of synonyms
2,2-dimethyl propanoic acid-1-[(acetyloxy)methyl]-4-oxobutyl ester
- Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
Pubchem:
13508242
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.43
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.250
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.58
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.220
- Plasma Protein Binding
- 8.3
- 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
- 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
- 8.070
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.170
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.800
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.540
- 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
- 1.610
- Rat (Acute)
- 1.660
- Rat (Chronic Oral)
- 1.400
- Fathead Minnow
- 3.990
- 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
- 269.270
- Hydration Free Energy
- -7.420
- Log(D) at pH=7.4
- 0.750
- Log(P)
- 1.78
- Log S
- -2.03
- Log(Vapor Pressure)
- -3.54
- Melting Point
- 20.95
- pKa Acid
- 11.59
- pKa Basic
- 5.26
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Peptide deformylase | P0A6K3 | DEF_ECOLI | Escherichia coli | 3 | 0.7051 |