Compound information
- Natural Products
- ZC735938
- Molecular Formula
- C11H13N3O3
- Molecular Weight
- 235.095691276 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C11H13N3O3/c15-11(13-7-1-2-8-13)12-9-3-5-10(6-4-9)14(16)17/h3-6H,1-2,7-8H2,(H,12,15)
- InChI Key
- VUSDWGHGQISTQC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCC1
- Source
- ZINC000005060298
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.48 Å2 | LogP | 2.107 |
| LogS | -3.46 | LogD | 2.162 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.149 |
| HIA | 0.971 | F20 % | 0.971 |
| F30 % | 0.272 | Caco-2 | -4.733 |
| MDCK | -5.111 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.43 | PPB | 66.936 |
| VD | 0.797 | Fu | 0.446 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.731 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.87 | CYP2B6 substrate | 0.623 |
| CYP2C19 inhibitor | 0.281 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.082 |
| CYP2C9 substrate | 0.926 | CYP2D6 inhibitor | 0.082 |
| CYP2D6 substrate | 0.906 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.425 | CL | 5.423 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.731 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.879 | Rat Oral Acute Toxicity | 0.168 |
| FDAMDD | 0.275 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.849 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.716 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.267 | IGC50 | 3.206 |
| LC50FM | 3.575 | LC50DM | 3.647 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.331 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.911 | NR-Aromatase | 0.132 |
| NR-ER | 0.535 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.367 | SR-ARE | 0.827 |
| SR-ATAD5 | 0.587 | SR-HSE | 0.156 |
| SR-MMP | 0.871 | SR-p53 | 0.636 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.