Compound information
- Natural Products
- ZC3038227
- Molecular Formula
- C18H30O3
- Molecular Weight
- 294.21949482 g/mol
- Structure
-
- IUPAC Name
- (6E,8Z)-5-oxooctadeca-6,8-dienoic acid
- InChI
- InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10-,14-12+
- InChI Key
- YVWMHFYOIJMUMN-HSINTONASA-N
- SMILES
- CCCCCCCCC/C=C\C=C\C(=O)CCCC(=O)O
- Source
- ZINC000072400264
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 | 4.712 |
| LogS | -3.599 | LogD | 2.934 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.0 |
| HIA | 0.967 | F20 % | 0.987 |
| F30 % | 0.352 | Caco-2 | -4.392 |
| MDCK | -4.505 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 97.33 |
| VD | 0.445 | Fu | 1.271 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.102 | CYP1A2 substrate | 0.273 |
| CYP2A6 substrate | 0.288 | CYP2B6 substrate | 0.391 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.243 |
| CYP2C8 substrate | 0.467 | CYP2C9 inhibitor | 0.229 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.27 |
| CYP2D6 substrate | 0.103 | CYP2E1 substrate | 0.208 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.016 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.904 | CL | 2.355 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.611 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.215 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.748 | Eye Corrosion | 0.142 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.086 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.55 | IGC50 | 4.755 |
| LC50FM | 4.444 | LC50DM | 5.418 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.169 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.006 | NR-Aromatase | 0.028 |
| NR-ER | 0.179 | NR-ER-LBD | 0.249 |
| NR-PPAR-gamma | 0.355 | SR-ARE | 0.122 |
| SR-ATAD5 | 0.176 | SR-HSE | 0.024 |
| SR-MMP | 0.009 | SR-p53 | 0.158 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.