Compound information
- Natural Products
- NACP108239
- Molecular Formula
- C10H14O3
- Molecular Weight
- 182.094294308 g/mol
- Structure
-
- IUPAC Name
- 9-oxodeca-5,7-dienoic acid
- InChI
- InChI=1S/C10H14O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2-3,5,7H,4,6,8H2,1H3,(H,12,13)
- InChI Key
- QEAPKOAAAVUVTE-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCC=CC=CC(=O)C
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty acids and conjugates
- Source
- CNP0403603
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 1.385 |
| LogS | -1.644 | LogD | -0.176 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.35 | Caco-2 | -4.603 |
| MDCK | -4.576 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 77.936 |
| VD | 0.252 | Fu | 0.166 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.343 |
| CYP2A6 substrate | 0.51 | CYP2B6 substrate | 0.423 |
| CYP2C19 inhibitor | 0.015 | CYP2C19 substrate | 0.287 |
| CYP2C8 substrate | 0.557 | CYP2C9 inhibitor | 0.043 |
| CYP2C9 substrate | 0.115 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.107 | CYP2E1 substrate | 0.187 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.017 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.79 | CL | 1.894 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.171 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.558 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.76 | Eye Corrosion | 0.501 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.524 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.848 | IGC50 | 2.606 |
| LC50FM | 4.492 | LC50DM | 5.281 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.353 |
| NR-AhR | 0.005 | NR-Aromatase | 0.051 |
| NR-ER | 0.193 | NR-ER-LBD | 0.269 |
| NR-PPAR-gamma | 0.811 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.551 |
| SR-MMP | 0.019 | SR-p53 | 0.179 |
Similar covalent drugs
No similar covalent drugs found for this compound.