Select a section from the left sidebar
3-ketopentatriacontanoic acid
- Family: Plantae - Thymelaeaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O |
|---|---|
| InChI | InChI=1S/C35H68O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34(36)33-35(37)38/h2-33H2,1H3,(H,37,38) |
| InChIKey | BIDNNRTUIKXUNC-UHFFFAOYSA-N |
| Formula | C35H68O3 |
| HBA | 2 |
| HBD | 1 |
| MW | 536.93 |
| Rotatable Bonds | 33 |
| TPSA | 54.37 |
| LogP | 12.14 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 536.52 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Thymelaea hirsuta | Thymelaeaceae | Plantae | 69845 |
Showing of synonyms
3-ketopentatriacontanoic acid
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.0
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.37
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.83
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.47
- Plasma Protein Binding
- 59.38
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- 0.76
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.56
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.11
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.23
- 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
- Toxic
- T. Pyriformis
- -769.8
- Rat (Acute)
- 2.08
- Rat (Chronic Oral)
- 3.27
- Fathead Minnow
- 5.29
- 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
- 522.18
- Hydration Free Energy
- -2.9
- Log(D) at pH=7.4
- 6.62
- Log(P)
- 15.36
- Log S
- -5.09
- Log(Vapor Pressure)
- -11.73
- Melting Point
- 121.75
- pKa Acid
- 5.41
- pKa Basic
- 7.28
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Triosephosphate isomerase | P00942 | TPIS_YEAST | Saccharomyces cerevisiae | 2 | 0.7540 |
| Mevalonate kinase | Q4Q6K7 | Q4Q6K7_LEIMA | Leishmania major | 2 | 0.7320 |
| Uricase | Q00511 | URIC_ASPFL | Aspergillus flavus | 3 | 0.7266 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7023 |