Compound information
- Natural Products
- ZC1071756
- Molecular Formula
- C12H15FN2O
- Molecular Weight
- 222.11684132 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C12H15FN2O/c13-10-6-2-3-7-11(10)14-12(16)15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-9H2,(H,14,16)
- InChI Key
- COTSEKUIURHOLH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCCCC1
- Source
- ZINC000001752740
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 2.975 |
| LogS | -3.214 | LogD | 2.35 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.117 |
| HIA | 0.968 | F20 % | 0.989 |
| F30 % | 0.19 | Caco-2 | -4.456 |
| MDCK | -4.929 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.819 | PPB | 67.061 |
| VD | 0.666 | Fu | 0.535 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.514 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.817 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.301 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.071 |
| CYP2C9 substrate | 0.887 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.553 | CL | 4.986 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.4 | Hepatotoxicity | 0.845 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.12 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.165 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.155 | Respiratory Toxicity | 0.283 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.116 | IGC50 | 3.124 |
| LC50FM | 3.706 | LC50DM | 4.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.695 | NR-Aromatase | 0.084 |
| NR-ER | 0.388 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.381 | SR-ARE | 0.707 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.136 |
| SR-MMP | 0.105 | SR-p53 | 0.068 |
Similar covalent drugs
No similar covalent drugs found for this compound.