Compound information
- Natural Products
- ZC1722935
- Molecular Formula
- C17H18FN3O
- Molecular Weight
- 299.143390416 g/mol
- Structure
-
- IUPAC Name
- 4-(4-fluorophenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18FN3O/c18-14-6-8-16(9-7-14)20-10-12-21(13-11-20)17(22)19-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,22)
- InChI Key
- DTCBMQPJQUFCSZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
- Source
- ZINC000000152523
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 | 3.306 |
| LogS | -4.145 | LogD | 3.462 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.555 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.834 |
| MDCK | -4.83 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 95.862 |
| VD | 0.95 | Fu | 1.569 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.259 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.58 | CYP2B6 substrate | 0.594 |
| CYP2C19 inhibitor | 0.691 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.558 |
| CYP2C9 substrate | 0.798 | CYP2D6 inhibitor | 0.247 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.951 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.677 | CL | 5.699 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.972 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.439 |
| FDAMDD | 0.348 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.955 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.098 | Respiratory Toxicity | 0.626 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.309 | IGC50 | 3.481 |
| LC50FM | -0.783 | LC50DM | -4.175 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.407 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.821 | NR-Aromatase | 0.032 |
| NR-ER | 0.707 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.66 | SR-HSE | 0.134 |
| SR-MMP | 0.222 | SR-p53 | 0.366 |
Similar covalent drugs
No similar covalent drugs found for this compound.