Compound information
- Natural Products
- ZC1768139
- Molecular Formula
- C18H20FN3O
- Molecular Weight
- 313.15904048 g/mol
- Structure
-
- IUPAC Name
- 4-(2-fluorophenyl)-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O/c1-14-6-8-15(9-7-14)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
- AHOLQRLMRQUHAF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1
- Source
- ZINC000002380346
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 | 3.834 |
| LogS | -4.804 | LogD | 3.811 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.972 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.969 | Caco-2 | -4.816 |
| MDCK | -4.569 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 96.17 |
| VD | 0.851 | Fu | 1.533 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.592 |
| CYP2C19 inhibitor | 0.827 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.866 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.304 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.587 | CL | 5.57 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.947 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.427 |
| FDAMDD | 0.513 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.935 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.227 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.371 | IGC50 | 3.723 |
| LC50FM | 0.672 | LC50DM | -4.753 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.416 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.809 | NR-Aromatase | 0.07 |
| NR-ER | 0.572 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.299 | SR-ARE | 0.85 |
| SR-ATAD5 | 0.538 | SR-HSE | 0.117 |
| SR-MMP | 0.238 | SR-p53 | 0.253 |
Similar covalent drugs
No similar covalent drugs found for this compound.