Compound information
- Natural Products
- ZC3060236
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.21949482 g/mol
- Structure
-
- IUPAC Name
- (6Z,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid
- InChI
- InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9-,13-12+,16-14-
- InChI Key
- MEASLHGILYBXFO-UFRNBBCKSA-N
- SMILES
- CCCCC/C=C/C/C=C\C/C=C/C=C\C(=O)CCCC(=O)O
- Source
- ZINC000256135389
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 3.951 |
| LogS | -3.773 | LogD | 2.708 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.11 | Caco-2 | -4.666 |
| MDCK | -5.56 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 95.644 |
| VD | 0.492 | Fu | 1.046 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.046 | CYP1A2 substrate | 0.348 |
| CYP2A6 substrate | 0.382 | CYP2B6 substrate | 0.363 |
| CYP2C19 inhibitor | 0.03 | CYP2C19 substrate | 0.32 |
| CYP2C8 substrate | 0.529 | CYP2C9 inhibitor | 0.458 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.494 |
| CYP2D6 substrate | 0.155 | CYP2E1 substrate | 0.214 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.052 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.985 | CL | 4.225 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.85 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.113 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.418 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.394 | Eye Corrosion | 0.19 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.063 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.24 | IGC50 | 4.576 |
| LC50FM | 4.673 | LC50DM | 6.005 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.126 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.003 | NR-Aromatase | 0.014 |
| NR-ER | 0.127 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.438 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.115 | SR-HSE | 0.004 |
| SR-MMP | 0.017 | SR-p53 | 0.201 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.