Compound information
- Natural Products
- ZC1208626
- Molecular Formula
- C16H23FN2O2
- Molecular Weight
- 294.174356196 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
- InChI Key
- QRQNVSYQXRMJLT-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2)CC1
- Source
- ZINC000021984965
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 3.106 |
| LogS | -2.877 | LogD | 3.757 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.014 |
| HIA | 0.966 | F20 % | 0.986 |
| F30 % | 0.98 | Caco-2 | -4.508 |
| MDCK | -4.576 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 77.251 |
| VD | 2.767 | Fu | 0.531 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.573 |
| CYP2A6 substrate | 0.875 | CYP2B6 substrate | 0.795 |
| CYP2C19 inhibitor | 0.764 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.375 |
| CYP2C9 substrate | 0.973 | CYP2D6 inhibitor | 0.832 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.814 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.115 | CL | 7.294 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.997 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.579 |
| FDAMDD | 0.035 | Skin Sensitization | 0.108 |
| Carcinogenicity | 0.4 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.027 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.761 | IGC50 | 3.02 |
| LC50FM | 3.357 | LC50DM | 1.974 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.441 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.018 | NR-Aromatase | 0.022 |
| NR-ER | 0.244 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.117 | SR-ARE | 0.782 |
| SR-ATAD5 | 0.319 | SR-HSE | 0.093 |
| SR-MMP | 0.007 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.