Compound information
- Natural Products
- ZC3065413
- Molecular Formula
- C22H39NO2
- Molecular Weight
- 349.298079488 g/mol
- Structure
-
- IUPAC Name
- 1-octadecylpyrrole-2,5-dione
- InChI
- InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(23)25/h18-19H,2-17,20H2,1H3
- InChI Key
- HOLZCMFSCBLOLX-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O
- Source
- ZINC000100055236
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 17 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 8.138 |
| LogS | -6.566 | LogD | 5.149 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.168 | Pgp substrate | 0.006 |
| HIA | 0.945 | F20 % | 0.025 |
| F30 % | 0.001 | Caco-2 | -4.614 |
| MDCK | -4.484 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 94.441 |
| VD | 0.914 | Fu | 2.252 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.044 | CYP1A2 substrate | 0.332 |
| CYP2A6 substrate | 0.258 | CYP2B6 substrate | 0.439 |
| CYP2C19 inhibitor | 0.499 | CYP2C19 substrate | 0.376 |
| CYP2C8 substrate | 0.437 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.178 |
| CYP2D6 substrate | 0.17 | CYP2E1 substrate | 0.765 |
| CYP3A4 inhibitor | 0.2 | CYP3A4 substrate | 0.021 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.166 | CL | 5.142 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.62 | Hepatotoxicity | 0.522 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.137 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.351 |
| Eye Irritation | 0.941 | Respiratory Toxicity | 0.259 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.656 | IGC50 | 6.24 |
| LC50FM | 3.261 | LC50DM | 6.009 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.011 | NR-Aromatase | 0.638 |
| NR-ER | 0.366 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.893 | SR-ARE | 0.701 |
| SR-ATAD5 | 0.36 | SR-HSE | 0.932 |
| SR-MMP | 0.26 | SR-p53 | 0.62 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.