Compound information
- Natural Products
- ZC1788383
- Molecular Formula
- C18H20FN3O2
- Molecular Weight
- 329.1539551 g/mol
- Structure
-
- IUPAC Name
- 4-(2-fluorophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O2/c1-24-15-8-6-14(7-9-15)20-18(23)22-12-10-21(11-13-22)17-5-3-2-4-16(17)19/h2-9H,10-13H2,1H3,(H,20,23)
- InChI Key
- ISJIVTGWJKKBTP-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1
- Source
- ZINC000000311790
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.486 |
| LogS | -4.503 | LogD | 3.334 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.768 | Pgp substrate | 0.919 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.906 | Caco-2 | -4.837 |
| MDCK | -4.627 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 93.42 |
| VD | 1.096 | Fu | 1.464 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.168 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.794 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.905 |
| CYP3A4 inhibitor | 0.288 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.592 | CL | 7.819 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.987 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.471 |
| FDAMDD | 0.335 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.962 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.725 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.295 | IGC50 | 3.657 |
| LC50FM | -1.465 | LC50DM | -5.663 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.546 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.805 | NR-Aromatase | 0.059 |
| NR-ER | 0.669 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.265 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.668 | SR-HSE | 0.099 |
| SR-MMP | 0.228 | SR-p53 | 0.48 |
Similar covalent drugs
No similar covalent drugs found for this compound.