Compound information
- Natural Products
- NACP111061
- Molecular Formula
- C16H24O3
- Molecular Weight
- 264.172544628 g/mol
- Structure
-
- IUPAC Name
- 6-oxohexadeca-7,9,12-trienoic acid
- InChI
- InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h4-5,7-9,12H,2-3,6,10-11,13-14H2,1H3,(H,18,19)
- InChI Key
- QODRBRVKXLAPIS-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCC(=O)C=CC=CCC=CCCC
- CAS
- 872050-19-6
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty acids and conjugates
- Source
- CNP0157312
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 4.103 |
| LogS | -3.364 | LogD | 2.262 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.758 | Pgp substrate | 0.001 |
| HIA | 0.974 | F20 % | 0.989 |
| F30 % | 0.563 | Caco-2 | -4.754 |
| MDCK | -4.548 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 84.823 |
| VD | 0.308 | Fu | 0.911 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.726 | CYP1A2 substrate | 0.307 |
| CYP2A6 substrate | 0.45 | CYP2B6 substrate | 0.475 |
| CYP2C19 inhibitor | 0.05 | CYP2C19 substrate | 0.307 |
| CYP2C8 substrate | 0.571 | CYP2C9 inhibitor | 0.703 |
| CYP2C9 substrate | 0.048 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.179 | CYP2E1 substrate | 0.212 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.025 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.935 | CL | 3.434 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.485 | Hepatotoxicity | 0.967 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.411 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.773 | Eye Corrosion | 0.047 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.573 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.99 | IGC50 | 3.61 |
| LC50FM | 5.252 | LC50DM | 5.94 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.418 |
| NR-AhR | 0.005 | NR-Aromatase | 0.077 |
| NR-ER | 0.208 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.893 | SR-ARE | 0.914 |
| SR-ATAD5 | 0.388 | SR-HSE | 0.803 |
| SR-MMP | 0.022 | SR-p53 | 0.534 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.