Compound information
- Natural Products
- ZC757519
- Molecular Formula
- C12H16N2O2
- Molecular Weight
- 220.121177752 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C12H16N2O2/c1-16-11-6-4-10(5-7-11)13-12(15)14-8-2-3-9-14/h4-7H,2-3,8-9H2,1H3,(H,13,15)
- InChI Key
- RHJVDHVGMVIFPG-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCCC2)cc1
- Source
- ZINC000012916663
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.171 |
| LogS | -2.946 | LogD | 2.05 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.266 |
| HIA | 0.961 | F20 % | 0.987 |
| F30 % | 0.202 | Caco-2 | -4.584 |
| MDCK | -4.955 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.712 | PPB | 69.551 |
| VD | 0.917 | Fu | 0.363 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.917 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.617 |
| CYP2C19 inhibitor | 0.304 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.706 | CYP2C9 inhibitor | 0.065 |
| CYP2C9 substrate | 0.917 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.984 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.94 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.628 | CL | 9.538 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.717 | Hepatotoxicity | 0.897 |
| Mutagenicity | 0.2 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.217 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.59 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.248 | Respiratory Toxicity | 0.524 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.23 | IGC50 | 3.195 |
| LC50FM | 3.508 | LC50DM | 3.625 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.868 | NR-Aromatase | 0.088 |
| NR-ER | 0.599 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.27 | SR-ARE | 0.722 |
| SR-ATAD5 | 0.621 | SR-HSE | 0.097 |
| SR-MMP | 0.334 | SR-p53 | 0.425 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.