Compound information
- Natural Products
- ZC3061746
- Molecular Formula
- C22H30O3
- Molecular Weight
- 342.21949482 g/mol
- Structure
-
- IUPAC Name
- (4Z,7Z,10Z,13Z,15E,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-VIIQGJSXSA-N
- SMILES
- CC/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
- Source
- ZINC000095644666
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 | 3.177 |
| LogS | -6.639 | LogD | 2.721 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.472 | Pgp substrate | 0.001 |
| HIA | 0.823 | F20 % | 0.962 |
| F30 % | 0.048 | Caco-2 | -4.787 |
| MDCK | -6.065 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 98.609 |
| VD | 0.294 | Fu | 1.575 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.067 | CYP1A2 substrate | 0.381 |
| CYP2A6 substrate | 0.376 | CYP2B6 substrate | 0.187 |
| CYP2C19 inhibitor | 0.058 | CYP2C19 substrate | 0.288 |
| CYP2C8 substrate | 0.47 | CYP2C9 inhibitor | 0.065 |
| CYP2C9 substrate | 0.06 | CYP2D6 inhibitor | 0.507 |
| CYP2D6 substrate | 0.304 | CYP2E1 substrate | 0.176 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.049 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.994 | CL | 7.883 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.709 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.991 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.574 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.686 | Eye Corrosion | 0.034 |
| Eye Irritation | 0.621 | Respiratory Toxicity | 0.372 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.299 | IGC50 | 4.392 |
| LC50FM | 3.488 | LC50DM | 4.966 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.052 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.001 | NR-Aromatase | 0.015 |
| NR-ER | 0.133 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.567 | SR-ARE | 0.0 |
| SR-ATAD5 | 0.246 | SR-HSE | 0.023 |
| SR-MMP | 0.005 | SR-p53 | 0.18 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.