Compound information
- Natural Products
- ZC840747
- Molecular Formula
- C15H22N2O2
- Molecular Weight
- 262.168127944 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(methylaminomethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C15H22N2O2/c1-16-11-13-7-9-17(10-8-13)15(18)19-12-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3
- InChI Key
- PIHPTZDHTMZDGE-UHFFFAOYSA-N
- SMILES
- CNCC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000012370155
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 | 2.49 |
| LogS | -1.766 | LogD | 2.32 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.214 | Pgp substrate | 0.647 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.536 | Caco-2 | -4.831 |
| MDCK | -4.742 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.939 | PPB | 25.722 |
| VD | 1.023 | Fu | 0.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.697 | CYP1A2 substrate | 0.694 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.188 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.147 |
| CYP2C9 substrate | 0.443 | CYP2D6 inhibitor | 0.439 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.372 |
| CYP3A4 inhibitor | 0.154 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.462 | CL | 5.47 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.582 | Hepatotoxicity | 0.697 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.35 |
| FDAMDD | 0.584 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.745 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.458 | IGC50 | 3.062 |
| LC50FM | 3.317 | LC50DM | 1.752 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.394 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.006 | NR-Aromatase | 0.025 |
| NR-ER | 0.279 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.159 | SR-ARE | 0.038 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.197 |
| SR-MMP | 0.008 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.