Compound information
- Natural Products
- ZC1927565
- Molecular Formula
- C19H20FN3O2
- Molecular Weight
- 341.1539551 g/mol
- Structure
-
- IUPAC Name
- 4-benzamido-N-(3-fluorophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H20FN3O2/c20-15-7-4-8-17(13-15)22-19(25)23-11-9-16(10-12-23)21-18(24)14-5-2-1-3-6-14/h1-8,13,16H,9-12H2,(H,21,24)(H,22,25)
- InChI Key
- QCKRIJPBRLOPJN-UHFFFAOYSA-N
- SMILES
- O=C(NC1CCN(C(=O)Nc2cccc(F)c2)CC1)c1ccccc1
- Source
- ZINC000035288966
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.44 Å2 | LogP | 2.969 |
| LogS | -3.863 | LogD | 3.292 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.867 | Pgp substrate | 0.992 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.934 | Caco-2 | -5.233 |
| MDCK | -5.325 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.136 | PPB | 93.655 |
| VD | 0.801 | Fu | 1.074 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.089 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.642 |
| CYP2C19 inhibitor | 0.844 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.67 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.375 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.716 |
| CYP3A4 inhibitor | 0.104 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.387 | CL | 3.849 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.137 | Hepatotoxicity | 0.897 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.158 |
| FDAMDD | 0.504 | Skin Sensitization | 0.931 |
| Carcinogenicity | 0.166 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.059 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.1 | IGC50 | 3.454 |
| LC50FM | -1.022 | LC50DM | 0.343 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.264 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.618 | NR-Aromatase | 0.047 |
| NR-ER | 0.541 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.39 | SR-ARE | 0.827 |
| SR-ATAD5 | 0.564 | SR-HSE | 0.195 |
| SR-MMP | 0.306 | SR-p53 | 0.088 |
Similar covalent drugs
No similar covalent drugs found for this compound.