Compound information
- Natural Products
- ZC3038490
- Molecular Formula
- C18H30O3
- Molecular Weight
- 294.21949482 g/mol
- Structure
-
- IUPAC Name
- (9E,11E)-13-oxooctadeca-9,11-dienoic acid
- InChI
- InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+
- InChI Key
- JHXAZBBVQSRKJR-KDFHGORWSA-N
- SMILES
- CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)O
- Source
- ZINC000005820086
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 | 5.151 |
| LogS | -4.166 | LogD | 3.4 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.003 |
| HIA | 0.967 | F20 % | 0.983 |
| F30 % | 0.108 | Caco-2 | -4.606 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.859 | PPB | 95.808 |
| VD | 0.547 | Fu | 1.942 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.025 | CYP1A2 substrate | 0.262 |
| CYP2A6 substrate | 0.316 | CYP2B6 substrate | 0.419 |
| CYP2C19 inhibitor | 0.034 | CYP2C19 substrate | 0.256 |
| CYP2C8 substrate | 0.47 | CYP2C9 inhibitor | 0.17 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.21 |
| CYP2D6 substrate | 0.108 | CYP2E1 substrate | 0.246 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.02 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.833 | CL | 1.526 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.339 | Hepatotoxicity | 0.508 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.157 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.713 | Eye Corrosion | 0.285 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.306 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.682 | IGC50 | 4.938 |
| LC50FM | 4.713 | LC50DM | 5.541 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.154 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.004 | NR-Aromatase | 0.062 |
| NR-ER | 0.277 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.819 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.266 | SR-HSE | 0.085 |
| SR-MMP | 0.016 | SR-p53 | 0.143 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.