Compound information
- Natural Products
- ZC771453
- Molecular Formula
- C14H20N2O2
- Molecular Weight
- 248.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(methylamino)piperidine-1-carboxylate
- InChI
- InChI=1S/C14H20N2O2/c1-15-13-7-9-16(10-8-13)14(17)18-11-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3
- InChI Key
- UKMMXAXGJCWGTF-UHFFFAOYSA-N
- SMILES
- CNC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000039951993
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.032 |
| LogS | -2.096 | LogD | 1.885 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.602 | Pgp substrate | 0.026 |
| HIA | 0.966 | F20 % | 0.987 |
| F30 % | 0.581 | Caco-2 | -4.418 |
| MDCK | -4.837 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.845 | PPB | 23.882 |
| VD | 1.595 | Fu | 0.061 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.084 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.139 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.585 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.456 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.219 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.309 | CL | 5.703 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.38 | Hepatotoxicity | 0.767 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.392 |
| FDAMDD | 0.592 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.054 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.758 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.359 | IGC50 | 2.761 |
| LC50FM | 3.052 | LC50DM | 1.439 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.43 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.005 | NR-Aromatase | 0.024 |
| NR-ER | 0.311 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.153 | SR-ARE | 0.026 |
| SR-ATAD5 | 0.292 | SR-HSE | 0.148 |
| SR-MMP | 0.007 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.