Compound information
- Natural Products
- ZC641978
- Molecular Formula
- C13H18FN3O
- Molecular Weight
- 251.143390416 g/mol
- Structure
-
- IUPAC Name
- 4-ethyl-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H18FN3O/c1-2-16-6-8-17(9-7-16)13(18)15-12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3,(H,15,18)
- InChI Key
- SYIZVZUUMGLYMR-UHFFFAOYSA-N
- SMILES
- CCN1CCN(C(=O)Nc2cccc(F)c2)CC1
- Source
- ZINC000005061112
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| 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 | 1.98 |
| LogS | -1.892 | LogD | 2.457 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.713 | Pgp substrate | 0.971 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.688 |
| MDCK | -4.997 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.958 | PPB | 69.598 |
| VD | 1.326 | Fu | 0.191 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.839 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.115 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.725 | CYP2D6 inhibitor | 0.415 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.863 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.275 | CL | 8.472 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.721 | Hepatotoxicity | 0.494 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.874 |
| FDAMDD | 0.423 | Skin Sensitization | 0.911 |
| Carcinogenicity | 0.067 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.158 | IGC50 | 2.043 |
| LC50FM | 2.032 | LC50DM | 0.645 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.498 | NR-Aromatase | 0.021 |
| NR-ER | 0.28 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.157 | SR-ARE | 0.502 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.077 |
| SR-MMP | 0.009 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.