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Hydroxyoctadecadienoic acid isomer 2
- Family: Plantae - Apiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | OCCCCCCCCCCCCC/C=C/C=C\C(=O)O |
|---|---|
| InChI | InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h10,12,14,16,19H,1-9,11,13,15,17H2,(H,20,21)/b12-10+,16-14- |
| InChIKey | LSFQETKRPYYPIB-QFWNJNRPSA-N |
| Formula | C18H32O3 |
| HBA | 2 |
| HBD | 2 |
| MW | 296.45 |
| Rotatable Bonds | 15 |
| TPSA | 57.53 |
| LogP | 4.86 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.72 |
| Exact Mass | 296.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ammoides atlantica | Apiaceae | Plantae | 386050 |
Showing of synonyms
Hydroxyoctadecadienoic acid isomer 2
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.03
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.72
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.46
- Plasma Protein Binding
- 32.19
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 0.86
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.69
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.22
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.53
- 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
- 3.22
- Rat (Acute)
- 1.61
- Rat (Chronic Oral)
- 2.48
- Fathead Minnow
- 4.07
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 384.54
- Hydration Free Energy
- -3.73
- Log(D) at pH=7.4
- 2.3
- Log(P)
- 5.85
- Log S
- -4.31
- Log(Vapor Pressure)
- -7.38
- Melting Point
- 92.69
- pKa Acid
- 6.15
- pKa Basic
- 5.01
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Fatty acid-binding protein 2, liver | P81400 | FABP2_AMBME | Ambystoma mexicanum | 2 | 0.7014 |