Compound information
- Natural Products
- NACP9864
- Molecular Formula
- C25H37NO2
- Molecular Weight
- 383.282429424 g/mol
- Structure
-
- IUPAC Name
- N-benzyl-13-oxo-octadeca-9,11-dienamide
- InChI
- InChI=1S/C25H37NO2/c1-2-3-12-19-24(27)20-15-9-7-5-4-6-8-10-16-21-25(28)26-22-23-17-13-11-14-18-23/h7,9,11,13-15,17-18,20H,2-6,8,10,12,16,19,21-22H2,1H3,(H,26,28)
- InChI Key
- BJLMUUKAICQBIY-UHFFFAOYSA-N
- SMILES
- O=C(C=CC=CCCCCCCCC(=O)NCC=1C=CC=CC1)CCCCC
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty amides
- Source
- CNP0315900
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 16 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 6.249 |
| LogS | -4.62 | LogD | 4.321 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.921 | Pgp substrate | 0.019 |
| HIA | 0.963 | F20 % | 0.254 |
| F30 % | 0.0 | Caco-2 | -4.596 |
| MDCK | -4.574 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.966 | PPB | 92.742 |
| VD | 1.007 | Fu | 2.678 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.799 | CYP1A2 substrate | 0.363 |
| CYP2A6 substrate | 0.354 | CYP2B6 substrate | 0.511 |
| CYP2C19 inhibitor | 0.72 | CYP2C19 substrate | 0.614 |
| CYP2C8 substrate | 0.559 | CYP2C9 inhibitor | 0.459 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.975 |
| CYP2D6 substrate | 0.213 | CYP2E1 substrate | 0.263 |
| CYP3A4 inhibitor | 0.852 | CYP3A4 substrate | 0.121 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.628 | CL | 5.439 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.87 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.207 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.598 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.877 | Respiratory Toxicity | 0.188 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.516 | IGC50 | 5.766 |
| LC50FM | 6.091 | LC50DM | 5.77 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.328 |
| NR-AhR | 0.007 | NR-Aromatase | 0.174 |
| NR-ER | 0.229 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.879 | SR-ARE | 0.796 |
| SR-ATAD5 | 0.454 | SR-HSE | 0.88 |
| SR-MMP | 0.189 | SR-p53 | 0.682 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.