Compound information
- Natural Products
- ZC1728502
- Molecular Formula
- C17H18FN3O
- Molecular Weight
- 299.143390416 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18FN3O/c18-14-6-8-15(9-7-14)19-17(22)21-12-10-20(11-13-21)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,19,22)
- InChI Key
- UHXOXOJQVBJHAD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2)CC1
- Source
- ZINC000000275355
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.334 |
| LogS | -4.069 | LogD | 3.376 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.741 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.98 | Caco-2 | -4.848 |
| MDCK | -4.817 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 95.68 |
| VD | 0.97 | Fu | 1.58 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.132 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.58 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.739 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.46 |
| CYP2C9 substrate | 0.827 | CYP2D6 inhibitor | 0.2 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.95 |
| CYP3A4 inhibitor | 0.048 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 6.138 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.975 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.452 |
| FDAMDD | 0.319 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.943 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.1 | Respiratory Toxicity | 0.6 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.265 | IGC50 | 3.539 |
| LC50FM | -0.496 | LC50DM | -3.986 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.859 | NR-Aromatase | 0.032 |
| NR-ER | 0.692 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.615 | SR-HSE | 0.13 |
| SR-MMP | 0.303 | SR-p53 | 0.381 |
Similar covalent drugs
No similar covalent drugs found for this compound.