Compound information
- Natural Products
- ZC1867149
- Molecular Formula
- C19H20FN3O3
- Molecular Weight
- 357.14886972 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H20FN3O3/c20-16-6-8-17(9-7-16)21-18(24)22-10-12-23(13-11-22)19(25)26-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,24)
- InChI Key
- IOYJNEVWJMHLIX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000016480279
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 3.276 |
| LogS | -4.134 | LogD | 3.524 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.647 |
| HIA | 0.971 | F20 % | 0.994 |
| F30 % | 0.837 | Caco-2 | -4.526 |
| MDCK | -4.865 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 89.109 |
| VD | 0.888 | Fu | 1.486 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.1 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.558 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.88 | CYP2C19 substrate | 0.734 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.461 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.769 |
| CYP3A4 inhibitor | 0.299 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.737 | CL | 4.687 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.954 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.347 |
| FDAMDD | 0.573 | Skin Sensitization | 0.893 |
| Carcinogenicity | 0.958 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.11 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.271 | IGC50 | 3.587 |
| LC50FM | -0.02 | LC50DM | -4.029 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.469 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.747 | NR-Aromatase | 0.027 |
| NR-ER | 0.517 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.232 | SR-ARE | 0.841 |
| SR-ATAD5 | 0.479 | SR-HSE | 0.174 |
| SR-MMP | 0.043 | SR-p53 | 0.114 |
Similar covalent drugs
No similar covalent drugs found for this compound.