Compound information
- Natural Products
- ZC3061463
- Molecular Formula
- C22H30O3
- Molecular Weight
- 342.21949482 g/mol
- Structure
-
- IUPAC Name
- (4Z,7Z,10Z,13E,15Z,19Z)-17-oxodocosa-4,7,10,13,15,19-hexaenoic acid
- InChI
- InChI=1S/C22H30O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11+,14-12-,15-3-,19-16-
- InChI Key
- QCEBQMMZCFADMF-SWDQBTSJSA-N
- SMILES
- CC/C=C\CC(=O)/C=C\C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
- Source
- ZINC000043898836
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 3.048 |
| LogS | -6.248 | LogD | 2.581 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.522 | Pgp substrate | 0.177 |
| HIA | 0.812 | F20 % | 0.948 |
| F30 % | 0.009 | Caco-2 | -4.899 |
| MDCK | -6.015 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 97.983 |
| VD | 0.2 | Fu | 1.458 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.375 |
| CYP2A6 substrate | 0.374 | CYP2B6 substrate | 0.181 |
| CYP2C19 inhibitor | 0.04 | CYP2C19 substrate | 0.273 |
| CYP2C8 substrate | 0.453 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 0.056 | CYP2D6 inhibitor | 0.466 |
| CYP2D6 substrate | 0.224 | CYP2E1 substrate | 0.147 |
| CYP3A4 inhibitor | 0.102 | CYP3A4 substrate | 0.058 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.995 | CL | 7.267 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.56 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.987 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.541 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.603 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.637 | Respiratory Toxicity | 0.297 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.341 | IGC50 | 4.199 |
| LC50FM | 3.39 | LC50DM | 4.829 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.05 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.001 | NR-Aromatase | 0.013 |
| NR-ER | 0.12 | NR-ER-LBD | 0.282 |
| NR-PPAR-gamma | 0.431 | SR-ARE | 0.0 |
| SR-ATAD5 | 0.162 | SR-HSE | 0.004 |
| SR-MMP | 0.004 | SR-p53 | 0.164 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.