Compound information
- Natural Products
- ZC770685
- Molecular Formula
- C11H13FN2O
- Molecular Weight
- 208.101191256 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C11H13FN2O/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
- RNLNCLZTCBXFNZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCCC1
- Source
- ZINC000002889972
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 | 2.443 |
| LogS | -2.808 | LogD | 2.0 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.115 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.261 | Caco-2 | -4.456 |
| MDCK | -4.864 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.88 | PPB | 62.138 |
| VD | 0.66 | Fu | 0.417 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.599 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.824 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.192 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.685 | CYP2C9 inhibitor | 0.046 |
| CYP2C9 substrate | 0.952 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.58 | CL | 5.684 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.252 | Hepatotoxicity | 0.887 |
| Mutagenicity | 0.053 | Rat Oral Acute Toxicity | 0.078 |
| FDAMDD | 0.147 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.337 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.15 | Respiratory Toxicity | 0.286 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.135 | IGC50 | 2.75 |
| LC50FM | 3.344 | LC50DM | 3.853 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.698 | NR-Aromatase | 0.058 |
| NR-ER | 0.355 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.334 | SR-ARE | 0.649 |
| SR-ATAD5 | 0.428 | SR-HSE | 0.114 |
| SR-MMP | 0.053 | SR-p53 | 0.048 |
Similar covalent drugs
No similar covalent drugs found for this compound.