Compound information
- Natural Products
- ZC2194851
- Molecular Formula
- C19H20FN3O2
- Molecular Weight
- 341.1539551 g/mol
- Structure
-
- IUPAC Name
- N4-(3-fluorophenyl)-N1-phenyl-piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C19H20FN3O2/c20-15-5-4-8-17(13-15)21-18(24)14-9-11-23(12-10-14)19(25)22-16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,21,24)(H,22,25)
- InChI Key
- VZSLAWRRBOUJCB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)C1CCN(C(=O)Nc2ccccc2)CC1
- Source
- ZINC000012999789
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 | 3.233 |
| LogS | -4.553 | LogD | 3.507 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.489 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.857 | Caco-2 | -5.016 |
| MDCK | -5.399 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.121 | PPB | 92.666 |
| VD | 0.81 | Fu | 1.84 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.185 | CYP1A2 substrate | 0.727 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.548 |
| CYP2C19 inhibitor | 0.962 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.514 |
| CYP2C9 substrate | 0.824 | CYP2D6 inhibitor | 0.933 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.793 |
| CYP3A4 inhibitor | 0.167 | CYP3A4 substrate | 0.857 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.513 | CL | 3.005 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.071 | Rat Oral Acute Toxicity | 0.129 |
| FDAMDD | 0.319 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.134 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.801 | IGC50 | 3.227 |
| LC50FM | -1.319 | LC50DM | 3.249 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.361 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.876 | NR-Aromatase | 0.078 |
| NR-ER | 0.733 | NR-ER-LBD | 0.383 |
| NR-PPAR-gamma | 0.472 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.569 | SR-HSE | 0.187 |
| SR-MMP | 0.796 | SR-p53 | 0.462 |
Similar covalent drugs
No similar covalent drugs found for this compound.