Compound information
- Natural Products
- ZC2249534
- Molecular Formula
- C20H21FN2O3
- Molecular Weight
- 356.153620752 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C20H21FN2O3/c21-17-6-8-18(9-7-17)22-19(24)16-10-12-23(13-11-16)20(25)26-14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,22,24)
- InChI Key
- QTSRKXBZXBBWEF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)C1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000091690251
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 3.576 |
| LogS | -4.721 | LogD | 3.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.069 |
| HIA | 0.973 | F20 % | 0.995 |
| F30 % | 0.919 | Caco-2 | -4.563 |
| MDCK | -4.706 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 90.556 |
| VD | 0.919 | Fu | 1.717 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.659 |
| CYP2A6 substrate | 0.674 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.958 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.912 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.487 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.515 |
| CYP3A4 inhibitor | 0.331 | CYP3A4 substrate | 0.971 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.215 | CL | 3.967 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.128 | Hepatotoxicity | 0.885 |
| Mutagenicity | 0.419 | Rat Oral Acute Toxicity | 0.162 |
| FDAMDD | 0.46 | Skin Sensitization | 0.339 |
| Carcinogenicity | 0.294 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.033 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.52 | IGC50 | 3.603 |
| LC50FM | 0.532 | LC50DM | 4.125 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.4 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.647 | NR-Aromatase | 0.059 |
| NR-ER | 0.532 | NR-ER-LBD | 0.462 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.796 |
| SR-ATAD5 | 0.513 | SR-HSE | 0.339 |
| SR-MMP | 0.164 | SR-p53 | 0.297 |
Similar covalent drugs
No similar covalent drugs found for this compound.