Compound information
- Natural Products
- ZC1233329
- Molecular Formula
- C17H18FN3O2
- Molecular Weight
- 315.138305036 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18FN3O2/c18-15-3-1-2-4-16(15)19-17(23)21-11-9-20(10-12-21)13-5-7-14(22)8-6-13/h1-8,22H,9-12H2,(H,19,23)
- InChI Key
- FRPYEZCDAKQOON-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1
- Source
- ZINC000006276759
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 55.81 Å2 | LogP | 2.749 |
| LogS | -3.755 | LogD | 2.877 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.614 | Pgp substrate | 0.472 |
| HIA | 0.97 | F20 % | 0.987 |
| F30 % | 0.573 | Caco-2 | -4.843 |
| MDCK | -5.142 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.059 | PPB | 76.771 |
| VD | 1.397 | Fu | 0.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.021 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.466 | CYP2B6 substrate | 0.552 |
| CYP2C19 inhibitor | 0.433 | CYP2C19 substrate | 0.616 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.398 |
| CYP2C9 substrate | 0.586 | CYP2D6 inhibitor | 0.147 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.875 |
| CYP3A4 inhibitor | 0.236 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.961 | CL | 7.992 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.748 | Hepatotoxicity | 0.869 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.632 |
| FDAMDD | 0.185 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.944 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.074 | Respiratory Toxicity | 0.634 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.032 | IGC50 | 3.547 |
| LC50FM | -0.187 | LC50DM | -3.33 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.597 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.838 | NR-Aromatase | 0.027 |
| NR-ER | 0.812 | NR-ER-LBD | 0.791 |
| NR-PPAR-gamma | 0.359 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.211 |
| SR-MMP | 0.86 | SR-p53 | 0.714 |
Similar covalent drugs
No similar covalent drugs found for this compound.