Compound information
- Natural Products
- ZC3037512
- Molecular Formula
- C18H30O3
- Molecular Weight
- 294.21949482 g/mol
- Structure
-
- IUPAC Name
- (10E,12Z)-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-ZJHFMPGASA-N
- SMILES
- CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O
- Source
- ZINC000004655399
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 | 4.724 |
| LogS | -3.557 | LogD | 2.957 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.0 |
| HIA | 0.967 | F20 % | 0.987 |
| F30 % | 0.221 | Caco-2 | -4.418 |
| MDCK | -4.521 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.974 | PPB | 97.464 |
| VD | 0.416 | Fu | 1.171 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.104 | CYP1A2 substrate | 0.268 |
| CYP2A6 substrate | 0.312 | CYP2B6 substrate | 0.416 |
| CYP2C19 inhibitor | 0.029 | CYP2C19 substrate | 0.26 |
| CYP2C8 substrate | 0.483 | CYP2C9 inhibitor | 0.211 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.42 |
| CYP2D6 substrate | 0.109 | CYP2E1 substrate | 0.252 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.017 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.91 | CL | 2.31 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.62 | Hepatotoxicity | 0.927 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.173 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.734 | Eye Corrosion | 0.111 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.074 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.585 | IGC50 | 4.818 |
| LC50FM | 4.528 | LC50DM | 5.473 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.006 | NR-Aromatase | 0.029 |
| NR-ER | 0.179 | NR-ER-LBD | 0.254 |
| NR-PPAR-gamma | 0.359 | SR-ARE | 0.128 |
| SR-ATAD5 | 0.18 | SR-HSE | 0.024 |
| SR-MMP | 0.008 | SR-p53 | 0.156 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.