Compound information
- Natural Products
- ZC3038447
- Molecular Formula
- C18H30O3
- Molecular Weight
- 294.21949482 g/mol
- Structure
-
- IUPAC Name
- (10Z,12E)-9-oxooctadeca-10,12-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/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11-
- InChI Key
- LUZSWWYKKLTDHU-SQKGQWCESA-N
- SMILES
- CCCCC/C=C/C=C\C(=O)CCCCCCCC(=O)O
- Source
- ZINC000031155585
Warheads
- Michael Acceptor
-
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 | 4.632 |
| LogS | -3.334 | LogD | 2.885 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.008 |
| HIA | 0.971 | F20 % | 0.989 |
| F30 % | 0.034 | Caco-2 | -4.54 |
| MDCK | -4.476 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.945 | PPB | 96.974 |
| VD | 0.607 | Fu | 1.214 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.079 | CYP1A2 substrate | 0.268 |
| CYP2A6 substrate | 0.325 | CYP2B6 substrate | 0.43 |
| CYP2C19 inhibitor | 0.033 | CYP2C19 substrate | 0.265 |
| CYP2C8 substrate | 0.444 | CYP2C9 inhibitor | 0.203 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.507 |
| CYP2D6 substrate | 0.095 | CYP2E1 substrate | 0.226 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.017 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.899 | CL | 1.778 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.483 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.113 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.713 | Eye Corrosion | 0.603 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.044 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.545 | IGC50 | 4.787 |
| LC50FM | 4.488 | LC50DM | 5.302 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.006 | NR-Aromatase | 0.023 |
| NR-ER | 0.153 | NR-ER-LBD | 0.255 |
| NR-PPAR-gamma | 0.354 | SR-ARE | 0.963 |
| SR-ATAD5 | 0.112 | SR-HSE | 0.003 |
| SR-MMP | 0.011 | SR-p53 | 0.147 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.