Compound information
- Natural Products
- ZC1723907
- Molecular Formula
- C17H18FN3O
- Molecular Weight
- 299.143390416 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18FN3O/c18-15-8-4-5-9-16(15)19-17(22)21-12-10-20(11-13-21)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,22)
- InChI Key
- AGMIKIDVYBTVGT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ccccc2)CC1
- Source
- ZINC000000386891
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 | 3.335 |
| LogS | -4.153 | LogD | 3.216 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.929 | Pgp substrate | 0.65 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.939 | Caco-2 | -4.709 |
| MDCK | -4.779 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 95.968 |
| VD | 1.125 | Fu | 1.541 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.182 | CYP1A2 substrate | 0.686 |
| CYP2A6 substrate | 0.594 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.77 | CYP2C19 substrate | 0.697 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.436 |
| CYP2C9 substrate | 0.712 | CYP2D6 inhibitor | 0.112 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.775 | CL | 4.825 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.919 | Hepatotoxicity | 0.921 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.655 |
| FDAMDD | 0.203 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.753 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.034 | Respiratory Toxicity | 0.686 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.161 | IGC50 | 3.449 |
| LC50FM | 1.838 | LC50DM | -4.079 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.752 | NR-Aromatase | 0.027 |
| NR-ER | 0.623 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.301 | SR-ARE | 0.852 |
| SR-ATAD5 | 0.575 | SR-HSE | 0.138 |
| SR-MMP | 0.116 | SR-p53 | 0.097 |
Similar covalent drugs
No similar covalent drugs found for this compound.