Compound information
- Natural Products
- ZC3038409
- Molecular Formula
- C18H30O3
- Molecular Weight
- 294.21949482 g/mol
- Structure
-
- IUPAC Name
- (2E,4Z)-9-oxooctadeca-2,4-dienoic acid
- InChI
- InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h7,10,13,16H,2-6,8-9,11-12,14-15H2,1H3,(H,20,21)/b10-7-,16-13+
- InChI Key
- MECYDNMVWUSMSU-YTLDOUCOSA-N
- SMILES
- CCCCCCCCCC(=O)CCC/C=C\C=C\C(=O)O
- Source
- ZINC000067902546
Warheads
- Acrylate
-
- 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 | 4.581 |
| LogS | -3.685 | LogD | 3.092 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.99 |
| F30 % | 0.377 | Caco-2 | -4.261 |
| MDCK | -4.678 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 68.068 |
| VD | 0.774 | Fu | 1.013 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.28 |
| CYP2A6 substrate | 0.252 | CYP2B6 substrate | 0.417 |
| CYP2C19 inhibitor | 0.049 | CYP2C19 substrate | 0.326 |
| CYP2C8 substrate | 0.457 | CYP2C9 inhibitor | 0.178 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.144 |
| CYP2D6 substrate | 0.104 | CYP2E1 substrate | 0.202 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.014 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.906 | CL | 1.97 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.728 | Hepatotoxicity | 0.533 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.322 | Skin Sensitization | 0.309 |
| Carcinogenicity | 0.045 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.082 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.275 | IGC50 | 4.922 |
| LC50FM | 4.378 | LC50DM | 5.114 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.156 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.007 | NR-Aromatase | 0.033 |
| NR-ER | 0.238 | NR-ER-LBD | 0.242 |
| NR-PPAR-gamma | 0.374 | SR-ARE | 0.055 |
| SR-ATAD5 | 0.148 | SR-HSE | 0.018 |
| SR-MMP | 0.018 | SR-p53 | 0.148 |
Similar covalent drugs
No similar covalent drugs found for this compound.