Compound information
- Natural Products
- ZC3062987
- Molecular Formula
- C22H32O3
- Molecular Weight
- 344.235144884 g/mol
- Structure
-
- IUPAC Name
- (7Z,10Z,13Z,15E,19Z)-17-oxodocosa-7,10,13,15,19-pentaenoic acid
- InChI
- InChI=1S/C22H32O3/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/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+
- InChI Key
- PWVSFTLICCBISU-UCMLWGQMSA-N
- SMILES
- CC/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
- Source
- ZINC000095644646
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 3.892 |
| LogS | -5.782 | LogD | 3.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.816 | Pgp substrate | 0.0 |
| HIA | 0.926 | F20 % | 0.97 |
| F30 % | 0.028 | Caco-2 | -4.767 |
| MDCK | -5.898 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 97.415 |
| VD | 0.388 | Fu | 1.757 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.198 | CYP1A2 substrate | 0.362 |
| CYP2A6 substrate | 0.438 | CYP2B6 substrate | 0.305 |
| CYP2C19 inhibitor | 0.055 | CYP2C19 substrate | 0.364 |
| CYP2C8 substrate | 0.514 | CYP2C9 inhibitor | 0.204 |
| CYP2C9 substrate | 0.037 | CYP2D6 inhibitor | 0.633 |
| CYP2D6 substrate | 0.244 | CYP2E1 substrate | 0.223 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.049 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.993 | CL | 7.625 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.806 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.983 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.578 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.608 | Eye Corrosion | 0.175 |
| Eye Irritation | 0.86 | Respiratory Toxicity | 0.139 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.42 | IGC50 | 4.49 |
| LC50FM | 3.678 | LC50DM | 5.886 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.077 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.001 | NR-Aromatase | 0.022 |
| NR-ER | 0.146 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.591 | SR-ARE | 0.002 |
| SR-ATAD5 | 0.187 | SR-HSE | 0.024 |
| SR-MMP | 0.009 | SR-p53 | 0.147 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.