Compound information
- Natural Products
- ZC2560387
- Molecular Formula
- C18H17F4N3O
- Molecular Weight
- 367.130775044 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17F4N3O/c19-14-4-2-5-15(12-14)23-17(26)25-9-7-24(8-10-25)16-6-1-3-13(11-16)18(20,21)22/h1-6,11-12H,7-10H2,(H,23,26)
- InChI Key
- SPOFTMFTMNDGOH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
- Source
- ZINC000001160197
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.075 |
| LogS | -5.178 | LogD | 4.468 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.916 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.986 | Caco-2 | -4.983 |
| MDCK | -5.091 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.064 | PPB | 100.01 |
| VD | 1.723 | Fu | 2.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.476 | CYP1A2 substrate | 0.75 |
| CYP2A6 substrate | 0.618 | CYP2B6 substrate | 0.584 |
| CYP2C19 inhibitor | 0.981 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.632 | CYP2C9 inhibitor | 0.56 |
| CYP2C9 substrate | 0.839 | CYP2D6 inhibitor | 0.698 |
| CYP2D6 substrate | 0.928 | CYP2E1 substrate | 0.972 |
| CYP3A4 inhibitor | 0.506 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.273 | CL | 6.73 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.989 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.817 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.193 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.769 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.069 | IGC50 | 3.635 |
| LC50FM | -2.102 | LC50DM | 0.093 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.547 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.807 | NR-Aromatase | 0.213 |
| NR-ER | 0.58 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.504 | SR-ARE | 0.849 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.103 |
| SR-MMP | 0.271 | SR-p53 | 0.573 |
Similar covalent drugs
No similar covalent drugs found for this compound.