Compound information
- Natural Products
- ZC1758221
- Molecular Formula
- C18H20FN3O
- Molecular Weight
- 313.15904048 g/mol
- Structure
-
- IUPAC Name
- 4-(4-fluorophenyl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O/c1-14-4-2-3-5-17(14)20-18(23)22-12-10-21(11-13-22)16-8-6-15(19)7-9-16/h2-9H,10-13H2,1H3,(H,20,23)
- InChI Key
- FUZKYNAEOLZSNO-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1
- Source
- ZINC000002532780
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 3.549 |
| LogS | -4.383 | LogD | 3.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.851 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.98 | Caco-2 | -4.736 |
| MDCK | -4.799 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 97.932 |
| VD | 1.169 | Fu | 1.653 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.047 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.564 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.605 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.834 | CYP2C9 inhibitor | 0.481 |
| CYP2C9 substrate | 0.985 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.919 |
| CYP3A4 inhibitor | 0.427 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.565 | CL | 4.566 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.765 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.563 |
| FDAMDD | 0.392 | Skin Sensitization | 0.959 |
| Carcinogenicity | 0.945 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.492 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.441 | IGC50 | 3.253 |
| LC50FM | -0.479 | LC50DM | -3.778 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.384 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.772 | NR-Aromatase | 0.041 |
| NR-ER | 0.641 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.316 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.629 | SR-HSE | 0.121 |
| SR-MMP | 0.126 | SR-p53 | 0.268 |
Similar covalent drugs
No similar covalent drugs found for this compound.