Compound information
- Natural Products
- ZC279502
- Molecular Formula
- C14H16N2O2
- Molecular Weight
- 244.121177752 g/mol
- Structure
-
- IUPAC Name
- 1-[3-(N-methylanilino)propyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C14H16N2O2/c1-15(12-6-3-2-4-7-12)10-5-11-16-13(17)8-9-14(16)18/h2-4,6-9H,5,10-11H2,1H3
- InChI Key
- DBJCHYFZMPMUGF-UHFFFAOYSA-N
- SMILES
- CN(CCCN1C(=O)C=CC1=O)c1ccccc1
- Source
- ZINC000019972235
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.62 Å2 | LogP | 1.55 |
| LogS | -2.605 | LogD | 2.019 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.014 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.407 | Caco-2 | -4.826 |
| MDCK | -4.765 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 85.289 |
| VD | 0.768 | Fu | 0.852 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.455 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.718 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.351 | CYP2C19 substrate | 0.713 |
| CYP2C8 substrate | 0.663 | CYP2C9 inhibitor | 0.049 |
| CYP2C9 substrate | 0.146 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.883 | CYP2E1 substrate | 0.775 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.664 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.787 | CL | 6.359 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.223 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.286 |
| FDAMDD | 0.201 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.103 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.128 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.309 | IGC50 | 3.428 |
| LC50FM | 3.75 | LC50DM | 3.349 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.236 | NR-Aromatase | 0.068 |
| NR-ER | 0.449 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.781 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.691 | SR-HSE | 0.858 |
| SR-MMP | 0.412 | SR-p53 | 0.799 |
Similar covalent drugs
No similar covalent drugs found for this compound.