Compound information
- Natural Products
- ZC1761443
- Molecular Formula
- C18H20FN3O
- Molecular Weight
- 313.15904048 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O/c1-14-6-8-15(9-7-14)21-10-12-22(13-11-21)18(23)20-17-5-3-2-4-16(17)19/h2-9H,10-13H2,1H3,(H,20,23)
- InChI Key
- AHLHMBRSQRMQML-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
- Source
- ZINC000019923750
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 | 3.756 |
| LogS | -4.726 | LogD | 3.587 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.926 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.971 | Caco-2 | -4.697 |
| MDCK | -4.765 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 97.566 |
| VD | 0.924 | Fu | 1.606 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.029 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.564 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.674 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.826 | CYP2C9 inhibitor | 0.666 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.509 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 4.169 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.686 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.663 |
| FDAMDD | 0.48 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.907 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.273 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.339 | IGC50 | 3.775 |
| LC50FM | 0.638 | LC50DM | -5.019 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.42 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.78 | NR-Aromatase | 0.037 |
| NR-ER | 0.636 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.303 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.651 | SR-HSE | 0.117 |
| SR-MMP | 0.114 | SR-p53 | 0.224 |
Similar covalent drugs
No similar covalent drugs found for this compound.