Compound information
- Natural Products
- NACP47209
- Molecular Formula
- C16H28O3
- Molecular Weight
- 268.203844756 g/mol
- Structure
-
- IUPAC Name
- 9-oxohexadec-7-enoic acid
- InChI
- InChI=1S/C16H28O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h10,13H,2-9,11-12,14H2,1H3,(H,18,19)
- InChI Key
- HPFYZBFCKCJWJR-UHFFFAOYSA-N
- SMILES
- O=C(O)CCCCCC=CC(=O)CCCCCCC
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty acids and conjugates
- Source
- CNP0302806
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 4.486 |
| LogS | -3.778 | LogD | 3.045 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.908 |
| F30 % | 0.028 | Caco-2 | -4.797 |
| MDCK | -4.578 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.936 | PPB | 89.83 |
| VD | 0.604 | Fu | 1.823 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.201 | CYP1A2 substrate | 0.265 |
| CYP2A6 substrate | 0.36 | CYP2B6 substrate | 0.503 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.265 |
| CYP2C8 substrate | 0.479 | CYP2C9 inhibitor | 0.201 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.09 | CYP2E1 substrate | 0.472 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.021 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.804 | CL | 2.614 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.488 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.215 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.777 | Eye Corrosion | 0.438 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.237 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.184 | IGC50 | 5.038 |
| LC50FM | 4.691 | LC50DM | 5.181 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.005 | NR-Aromatase | 0.048 |
| NR-ER | 0.301 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.812 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.309 | SR-HSE | 0.094 |
| SR-MMP | 0.022 | SR-p53 | 0.071 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.