Compound information
- Natural Products
- ZC1682769
- Molecular Formula
- C17H26N2O2
- Molecular Weight
- 290.199428072 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[(isopropylamino)methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C17H26N2O2/c1-14(2)18-12-15-8-10-19(11-9-15)17(20)21-13-16-6-4-3-5-7-16/h3-7,14-15,18H,8-13H2,1-2H3
- InChI Key
- KOEDSYBATRLBBQ-UHFFFAOYSA-N
- SMILES
- CC(C)NCC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000079437244
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 3.306 |
| LogS | -2.808 | LogD | 3.014 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.98 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.939 | Caco-2 | -4.508 |
| MDCK | -4.739 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.939 | PPB | 40.394 |
| VD | 1.465 | Fu | 0.197 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.548 | CYP1A2 substrate | 0.578 |
| CYP2A6 substrate | 0.511 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.316 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.575 | CYP2C9 inhibitor | 0.202 |
| CYP2C9 substrate | 0.124 | CYP2D6 inhibitor | 0.326 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.154 |
| CYP3A4 inhibitor | 0.13 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.349 | CL | 5.568 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.888 | Hepatotoxicity | 0.344 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.451 |
| FDAMDD | 0.651 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.797 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.328 | IGC50 | 3.084 |
| LC50FM | 3.524 | LC50DM | 2.041 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.351 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.007 | NR-Aromatase | 0.029 |
| NR-ER | 0.293 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.025 |
| SR-ATAD5 | 0.288 | SR-HSE | 0.21 |
| SR-MMP | 0.01 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.