Compound information
- Natural Products
- ZC3036695
- Molecular Formula
- C18H30O3
- Molecular Weight
- 294.21949482 g/mol
- Structure
-
- IUPAC Name
- (9Z,12Z)-15-oxooctadeca-9,12-dienoic acid
- InChI
- InChI=1S/C18H30O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10-
- InChI Key
- DFJANWUFKCWCIA-OHPMOLHNSA-N
- SMILES
- CCCC(=O)C/C=C\C/C=C\CCCCCCCC(=O)O
- Source
- ZINC000064219899
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 3.845 |
| LogS | -5.116 | LogD | 3.107 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.872 | Pgp substrate | 0.002 |
| HIA | 0.875 | F20 % | 0.925 |
| F30 % | 0.003 | Caco-2 | -4.829 |
| MDCK | -5.734 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.347 | PPB | 95.35 |
| VD | 0.453 | Fu | 1.756 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.261 | CYP1A2 substrate | 0.286 |
| CYP2A6 substrate | 0.324 | CYP2B6 substrate | 0.366 |
| CYP2C19 inhibitor | 0.086 | CYP2C19 substrate | 0.423 |
| CYP2C8 substrate | 0.492 | CYP2C9 inhibitor | 0.279 |
| CYP2C9 substrate | 0.037 | CYP2D6 inhibitor | 0.203 |
| CYP2D6 substrate | 0.123 | CYP2E1 substrate | 0.252 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 0.029 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.981 | CL | 6.91 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.207 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.609 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.183 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.34 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.873 | Respiratory Toxicity | 0.148 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.708 | IGC50 | 4.955 |
| LC50FM | 3.686 | LC50DM | 5.328 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.111 | NR-AR-LBD | 0.351 |
| NR-AhR | 0.003 | NR-Aromatase | 0.035 |
| NR-ER | 0.349 | NR-ER-LBD | 0.248 |
| NR-PPAR-gamma | 0.862 | SR-ARE | 0.009 |
| SR-ATAD5 | 0.232 | SR-HSE | 0.427 |
| SR-MMP | 0.015 | SR-p53 | 0.093 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.