Compound information
- Natural Products
- ZC3040782
- Molecular Formula
- C20H32O2
- Molecular Weight
- 304.240230264 g/mol
- Structure
-
- IUPAC Name
- (2E,8Z,11Z,14Z)-icosa-2,8,11,14-tetraenoic acid
- InChI
- InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,19-18+
- InChI Key
- RGPJKRHJQKFQAT-MKRVYSMQSA-N
- SMILES
- CCCCC/C=C\C/C=C\C/C=C\CCCC/C=C/C(=O)O
- Source
- ZINC000064219877
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 0 |
| Heteroatom Count | 2 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 5.251 |
| LogS | -7.042 | LogD | 4.306 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.268 | Pgp substrate | 0.06 |
| HIA | 0.635 | F20 % | 0.21 |
| F30 % | 0.0 | Caco-2 | -4.797 |
| MDCK | -5.835 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 97.435 |
| VD | 0.562 | Fu | 2.447 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.09 | CYP1A2 substrate | 0.402 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.406 |
| CYP2C19 inhibitor | 0.066 | CYP2C19 substrate | 0.381 |
| CYP2C8 substrate | 0.511 | CYP2C9 inhibitor | 0.485 |
| CYP2C9 substrate | 0.069 | CYP2D6 inhibitor | 0.984 |
| CYP2D6 substrate | 0.221 | CYP2E1 substrate | 0.868 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.028 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.949 | CL | 6.594 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.866 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.803 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.211 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.104 | Eye Corrosion | 0.483 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.087 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.052 | IGC50 | 5.912 |
| LC50FM | 2.68 | LC50DM | 5.387 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.101 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.002 | NR-Aromatase | 0.04 |
| NR-ER | 0.354 | NR-ER-LBD | 0.32 |
| NR-PPAR-gamma | 0.808 | SR-ARE | 0.002 |
| SR-ATAD5 | 0.211 | SR-HSE | 0.796 |
| SR-MMP | 0.013 | SR-p53 | 0.083 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.