Compound information
- Natural Products
- NACP64820
- Molecular Formula
- C26H48O3
- Molecular Weight
- 408.360345396 g/mol
- Structure
-
- IUPAC Name
- 17-oxohexacos-20-enoic acid
- InChI
- InChI=1S/C26H48O3/c1-2-3-4-5-13-16-19-22-25(27)23-20-17-14-11-9-7-6-8-10-12-15-18-21-24-26(28)29/h13,16H,2-12,14-15,17-24H2,1H3,(H,28,29)
- InChI Key
- KBDNHCBOCXMQNL-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCCCCCCCCCCCCC(=O)CCC=CCCCCC
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty acids and conjugates
- Source
- CNP0146200
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 23 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 8.977 |
| LogS | -6.529 | LogD | 4.715 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.717 | Pgp substrate | 0.002 |
| HIA | 0.838 | F20 % | 0.595 |
| F30 % | 0.002 | Caco-2 | -4.673 |
| MDCK | -4.533 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.343 | PPB | 86.629 |
| VD | 0.887 | Fu | 2.218 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.654 | CYP1A2 substrate | 0.142 |
| CYP2A6 substrate | 0.173 | CYP2B6 substrate | 0.24 |
| CYP2C19 inhibitor | 0.019 | CYP2C19 substrate | 0.228 |
| CYP2C8 substrate | 0.271 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.387 |
| CYP2D6 substrate | 0.091 | CYP2E1 substrate | 0.235 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.004 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.291 | CL | 4.115 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.334 | Hepatotoxicity | 0.031 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.072 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.525 | Eye Corrosion | 0.327 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.742 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.121 | IGC50 | 6.355 |
| LC50FM | 1.686 | LC50DM | 5.846 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.261 |
| NR-AhR | 0.002 | NR-Aromatase | 0.065 |
| NR-ER | 0.487 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.901 | SR-ARE | 0.198 |
| SR-ATAD5 | 0.167 | SR-HSE | 0.461 |
| SR-MMP | 0.258 | SR-p53 | 0.304 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.