Compound information
- Natural Products
- ZC2067148
- Molecular Formula
- C16H27NO2
- Molecular Weight
- 265.204179104 g/mol
- Structure
-
- IUPAC Name
- 1-dodecylpyrrole-2,5-dione
- InChI
- InChI=1S/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(17)19/h12-13H,2-11,14H2,1H3
- InChI Key
- SJLLJZNSZJHXQN-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCN1C(=O)C=CC1=O
- Source
- ZINC000002571951
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 5.396 |
| LogS | -5.684 | LogD | 4.344 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.174 | Pgp substrate | 0.006 |
| HIA | 0.97 | F20 % | 0.235 |
| F30 % | 0.017 | Caco-2 | -4.613 |
| MDCK | -4.506 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.16 | PPB | 90.706 |
| VD | 0.52 | Fu | 1.776 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.292 | CYP1A2 substrate | 0.446 |
| CYP2A6 substrate | 0.362 | CYP2B6 substrate | 0.519 |
| CYP2C19 inhibitor | 0.52 | CYP2C19 substrate | 0.436 |
| CYP2C8 substrate | 0.51 | CYP2C9 inhibitor | 0.173 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.158 | CYP2E1 substrate | 0.791 |
| CYP3A4 inhibitor | 0.507 | CYP3A4 substrate | 0.046 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.475 | CL | 4.325 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.543 | Hepatotoxicity | 0.552 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.211 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.435 |
| Eye Irritation | 0.935 | Respiratory Toxicity | 0.173 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.372 | IGC50 | 5.174 |
| LC50FM | 5.197 | LC50DM | 4.924 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.011 | NR-Aromatase | 0.713 |
| NR-ER | 0.29 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.837 | SR-ARE | 0.806 |
| SR-ATAD5 | 0.451 | SR-HSE | 0.921 |
| SR-MMP | 0.517 | SR-p53 | 0.724 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.