Compound information
- Natural Products
- ZC1070342
- Molecular Formula
- C11H13ClN2O
- Molecular Weight
- 224.071640716 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C11H13ClN2O/c12-9-5-1-2-6-10(9)13-11(15)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2,(H,13,15)
- InChI Key
- CRQLZIXKOUIHNW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCCC1
- Source
- ZINC000000397515
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 2.929 |
| LogS | -3.283 | LogD | 2.477 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.029 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.343 | Caco-2 | -4.448 |
| MDCK | -4.719 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.944 | PPB | 74.263 |
| VD | 0.921 | Fu | 0.819 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.651 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.293 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.695 | CYP2C9 inhibitor | 0.053 |
| CYP2C9 substrate | 0.95 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.614 | CL | 5.123 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.8 | Hepatotoxicity | 0.65 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.153 | Skin Sensitization | 0.511 |
| Carcinogenicity | 0.114 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.115 | Respiratory Toxicity | 0.348 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.204 | IGC50 | 3.402 |
| LC50FM | 3.559 | LC50DM | 4.095 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.259 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.695 | NR-Aromatase | 0.066 |
| NR-ER | 0.395 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.4 | SR-ARE | 0.775 |
| SR-ATAD5 | 0.469 | SR-HSE | 0.144 |
| SR-MMP | 0.138 | SR-p53 | 0.275 |
Similar covalent drugs
No similar covalent drugs found for this compound.