Compound information
- Natural Products
- ZC446261
- Molecular Formula
- C13H17FN2O2
- Molecular Weight
- 252.127406004 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C13H17FN2O2/c1-18-13(17)16-8-6-15(7-9-16)10-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3
- InChI Key
- HNCUXDZWRHQUMJ-UHFFFAOYSA-N
- SMILES
- COC(=O)N1CCN(Cc2ccc(F)cc2)CC1
- Source
- ZINC000016604969
Warheads
- Carbamate
-
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 | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 1.95 |
| LogS | -1.586 | LogD | 2.16 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.842 | Pgp substrate | 0.033 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.972 | Caco-2 | -4.567 |
| MDCK | -4.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.966 | PPB | 68.883 |
| VD | 2.957 | Fu | 0.311 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.691 |
| CYP2A6 substrate | 0.817 | CYP2B6 substrate | 0.745 |
| CYP2C19 inhibitor | 0.635 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.283 |
| CYP2C9 substrate | 0.65 | CYP2D6 inhibitor | 0.722 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.578 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.243 | CL | 5.127 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.654 | Hepatotoxicity | 0.868 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.551 |
| FDAMDD | 0.398 | Skin Sensitization | 0.482 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.021 | Respiratory Toxicity | 0.811 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.558 | IGC50 | 2.542 |
| LC50FM | 3.066 | LC50DM | -0.262 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.527 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.042 | NR-Aromatase | 0.017 |
| NR-ER | 0.298 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.118 | SR-ARE | 0.283 |
| SR-ATAD5 | 0.273 | SR-HSE | 0.085 |
| SR-MMP | 0.007 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.