Compound information
- Natural Products
- ZC3060177
- Molecular Formula
- C20H34O3
- Molecular Weight
- 322.250794948 g/mol
- Structure
-
- IUPAC Name
- (11E,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-XILAHJMDSA-N
- SMILES
- CCCCCC(=O)/C=C/C=C/CCCCCCCCCC(=O)O
- Source
- ZINC000090429520
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 | 5.994 |
| LogS | -4.59 | LogD | 3.938 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.966 |
| F30 % | 0.053 | Caco-2 | -4.607 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.767 | PPB | 96.785 |
| VD | 0.662 | Fu | 2.153 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.067 | CYP1A2 substrate | 0.227 |
| CYP2A6 substrate | 0.256 | CYP2B6 substrate | 0.391 |
| CYP2C19 inhibitor | 0.03 | CYP2C19 substrate | 0.249 |
| CYP2C8 substrate | 0.449 | CYP2C9 inhibitor | 0.118 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.272 |
| CYP2D6 substrate | 0.11 | CYP2E1 substrate | 0.271 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.015 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.754 | CL | 1.579 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.456 | Hepatotoxicity | 0.487 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.152 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.625 | Eye Corrosion | 0.314 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.29 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.888 | IGC50 | 5.358 |
| LC50FM | 4.43 | LC50DM | 5.722 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.003 | NR-Aromatase | 0.068 |
| NR-ER | 0.309 | NR-ER-LBD | 0.474 |
| NR-PPAR-gamma | 0.846 | SR-ARE | 0.78 |
| SR-ATAD5 | 0.248 | SR-HSE | 0.142 |
| SR-MMP | 0.016 | SR-p53 | 0.143 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.