Compound information
- Natural Products
- NACP117005
- Molecular Formula
- C22H32O3
- Molecular Weight
- 344.235144884 g/mol
- Structure
-
- IUPAC Name
- 7-oxodocosa-8,10,13,16,19-pentaenoic acid
- InChI
- InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-13,15,18H,2,5,8,11,14,16-17,19-20H2,1H3,(H,24,25)
- InChI Key
- RKEURGZEFPAQNB-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCCC(=O)C=CC=CCC=CCC=CCC=CCC
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty acids and conjugates
- Source
- CNP0081690
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 5.771 |
| LogS | -5.607 | LogD | 3.588 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.981 | Pgp substrate | 0.0 |
| HIA | 0.951 | F20 % | 0.993 |
| F30 % | 0.721 | Caco-2 | -4.746 |
| MDCK | -4.493 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.409 | PPB | 85.909 |
| VD | 0.803 | Fu | 1.939 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.402 | CYP1A2 substrate | 0.321 |
| CYP2A6 substrate | 0.382 | CYP2B6 substrate | 0.397 |
| CYP2C19 inhibitor | 0.043 | CYP2C19 substrate | 0.388 |
| CYP2C8 substrate | 0.538 | CYP2C9 inhibitor | 0.778 |
| CYP2C9 substrate | 0.05 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.294 | CYP2E1 substrate | 0.216 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 0.019 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.929 | CL | 4.501 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.936 | Hepatotoxicity | 0.805 |
| Mutagenicity | 0.501 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.407 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.724 | Eye Corrosion | 0.068 |
| Eye Irritation | 0.926 | Respiratory Toxicity | 0.839 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.696 | IGC50 | 4.196 |
| LC50FM | 5.831 | LC50DM | 6.271 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.338 | NR-AR-LBD | 0.496 |
| NR-AhR | 0.004 | NR-Aromatase | 0.063 |
| NR-ER | 0.326 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.876 | SR-ARE | 0.925 |
| SR-ATAD5 | 0.333 | SR-HSE | 0.835 |
| SR-MMP | 0.036 | SR-p53 | 0.652 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.