Compound information
- Natural Products
- ZC1785904
- Molecular Formula
- C18H20FN3O2
- Molecular Weight
- 329.1539551 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O2/c1-24-17-8-3-2-7-16(17)21-9-11-22(12-10-21)18(23)20-15-6-4-5-14(19)13-15/h2-8,13H,9-12H2,1H3,(H,20,23)
- InChI Key
- FGTCCFOLIZSOSM-UHFFFAOYSA-N
- SMILES
- COc1ccccc1N1CCN(C(=O)Nc2cccc(F)c2)CC1
- Source
- ZINC000000310993
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 | 3.503 |
| LogS | -4.215 | LogD | 3.571 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.98 | Pgp substrate | 0.862 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.728 |
| MDCK | -4.853 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.089 | PPB | 99.233 |
| VD | 1.132 | Fu | 1.477 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.307 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.875 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.792 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.472 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.579 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 7.555 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.984 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.334 |
| FDAMDD | 0.317 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.932 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.699 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.163 | IGC50 | 3.377 |
| LC50FM | 0.837 | LC50DM | -3.486 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.824 | NR-Aromatase | 0.064 |
| NR-ER | 0.541 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.264 | SR-ARE | 0.839 |
| SR-ATAD5 | 0.56 | SR-HSE | 0.104 |
| SR-MMP | 0.235 | SR-p53 | 0.177 |
Similar covalent drugs
No similar covalent drugs found for this compound.