Compound information
- Natural Products
- ZC3058962
- Molecular Formula
- C20H34O3
- Molecular Weight
- 322.250794948 g/mol
- Structure
-
- IUPAC Name
- (11Z,13E)-15-oxoicosa-11,13-dienoic acid
- InChI
- InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+
- InChI Key
- QZCMHXPXGACWLJ-QWAPPMFBSA-N
- SMILES
- CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)O
- Source
- ZINC000026579518
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 16 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 5.584 |
| LogS | -4.065 | LogD | 3.565 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.0 |
| HIA | 0.971 | F20 % | 0.987 |
| F30 % | 0.11 | Caco-2 | -4.418 |
| MDCK | -4.513 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.948 | PPB | 97.058 |
| VD | 0.47 | Fu | 1.56 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.213 | CYP1A2 substrate | 0.232 |
| CYP2A6 substrate | 0.259 | CYP2B6 substrate | 0.387 |
| CYP2C19 inhibitor | 0.027 | CYP2C19 substrate | 0.251 |
| CYP2C8 substrate | 0.458 | CYP2C9 inhibitor | 0.144 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.532 |
| CYP2D6 substrate | 0.115 | CYP2E1 substrate | 0.275 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.013 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.867 | CL | 2.379 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.673 | Hepatotoxicity | 0.924 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.151 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.681 | Eye Corrosion | 0.113 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.077 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.845 | IGC50 | 5.358 |
| LC50FM | 4.206 | LC50DM | 5.724 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.005 | NR-Aromatase | 0.039 |
| NR-ER | 0.19 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.427 | SR-ARE | 0.127 |
| SR-ATAD5 | 0.178 | SR-HSE | 0.029 |
| SR-MMP | 0.006 | SR-p53 | 0.17 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.