Compound information
- Natural Products
- ZC836044
- Molecular Formula
- C15H22N2O2
- Molecular Weight
- 262.168127944 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(ethylamino)piperidine-1-carboxylate
- InChI
- InChI=1S/C15H22N2O2/c1-2-16-14-8-10-17(11-9-14)15(18)19-12-13-6-4-3-5-7-13/h3-7,14,16H,2,8-12H2,1H3
- InChI Key
- AGRCCDZHIDRWPM-UHFFFAOYSA-N
- SMILES
- CCNC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000039951995
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.487 |
| LogS | -2.243 | LogD | 2.301 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.845 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.663 | Caco-2 | -4.361 |
| MDCK | -4.918 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.494 | PPB | 46.313 |
| VD | 1.676 | Fu | -0.028 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.133 | CYP1A2 substrate | 0.654 |
| CYP2A6 substrate | 0.605 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.406 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.593 | CYP2C9 inhibitor | 0.098 |
| CYP2C9 substrate | 0.062 | CYP2D6 inhibitor | 0.458 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.218 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.309 | CL | 5.17 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.562 | Hepatotoxicity | 0.812 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.298 |
| FDAMDD | 0.628 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.056 | Respiratory Toxicity | 0.872 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.311 | IGC50 | 2.859 |
| LC50FM | 3.094 | LC50DM | 0.805 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.458 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.004 | NR-Aromatase | 0.025 |
| NR-ER | 0.299 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.153 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.291 | SR-HSE | 0.194 |
| SR-MMP | 0.009 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.