Compound information
- Natural Products
- ZC3060069
- Molecular Formula
- C19H32O3
- Molecular Weight
- 308.235144884 g/mol
- Structure
-
- IUPAC Name
- methyl (10E,12Z)-9-oxooctadeca-10,12-dienoate
- InChI
- InChI=1S/C19H32O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,12,15H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7-,15-12+
- InChI Key
- XOSMLGFHFPGNQV-BSZOFBHHSA-N
- SMILES
- CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC
- Source
- ZINC000136863064
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 5.156 |
| LogS | -3.901 | LogD | 4.105 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.645 | Pgp substrate | 0.0 |
| HIA | 0.969 | F20 % | 0.981 |
| F30 % | 0.182 | Caco-2 | -4.289 |
| MDCK | -4.284 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 94.819 |
| VD | 0.629 | Fu | 1.08 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.415 | CYP1A2 substrate | 0.238 |
| CYP2A6 substrate | 0.256 | CYP2B6 substrate | 0.313 |
| CYP2C19 inhibitor | 0.091 | CYP2C19 substrate | 0.244 |
| CYP2C8 substrate | 0.339 | CYP2C9 inhibitor | 0.268 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.6 |
| CYP2D6 substrate | 0.091 | CYP2E1 substrate | 0.107 |
| CYP3A4 inhibitor | 0.26 | CYP3A4 substrate | 0.009 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.904 | CL | 5.564 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.986 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.392 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.133 | Eye Corrosion | 0.047 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.118 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.44 | IGC50 | 4.818 |
| LC50FM | 5.199 | LC50DM | 5.662 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.09 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.006 | NR-Aromatase | 0.025 |
| NR-ER | 0.123 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.204 | SR-ARE | 0.059 |
| SR-ATAD5 | 0.232 | SR-HSE | 0.046 |
| SR-MMP | 0.002 | SR-p53 | 0.14 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.