Compound information
- Natural Products
- ZC1880857
- Molecular Formula
- C19H28N2O5
- Molecular Weight
- 364.199821996 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(3,4-dimethoxyphenyl)carbamoyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)21-10-8-13(9-11-21)17(22)20-14-6-7-15(24-4)16(12-14)25-5/h6-7,12-13H,8-11H2,1-5H3,(H,20,22)
- InChI Key
- NXTVCXBRASAPGP-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
- Source
- ZINC000032740613
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 77.1 Å2 | LogP | 2.668 |
| LogS | -3.766 | LogD | 3.344 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.959 | Pgp substrate | 0.232 |
| HIA | 0.962 | F20 % | 0.968 |
| F30 % | 0.822 | Caco-2 | -4.697 |
| MDCK | -5.215 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.617 | PPB | 83.63 |
| VD | 1.085 | Fu | 0.673 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.581 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.578 | CYP2C19 substrate | 0.68 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.055 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.77 | CYP2E1 substrate | 0.831 |
| CYP3A4 inhibitor | 0.231 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.653 | CL | 8.151 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.062 | Hepatotoxicity | 0.476 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.084 | Skin Sensitization | 0.018 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.223 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.655 | IGC50 | 2.652 |
| LC50FM | 2.925 | LC50DM | 4.034 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.431 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.646 | NR-Aromatase | 0.275 |
| NR-ER | 0.265 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.118 |
| SR-MMP | 0.106 | SR-p53 | 0.132 |
Similar covalent drugs
No similar covalent drugs found for this compound.