Compound information
- Natural Products
- ZC1003349
- Molecular Formula
- C20H29N3O3
- Molecular Weight
- 359.220891788 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(1-benzylpiperidine-4-carbonyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C20H29N3O3/c1-2-26-20(25)23-14-12-22(13-15-23)19(24)18-8-10-21(11-9-18)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
- InChI Key
- RHQJWIUBTSPPPK-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)C2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000020100542
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.09 Å2 | LogP | 2.24 |
| LogS | -2.677 | LogD | 2.06 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.353 | Pgp substrate | 0.989 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.254 | Caco-2 | -4.487 |
| MDCK | -4.562 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.77 | PPB | 58.383 |
| VD | 1.23 | Fu | 0.415 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.549 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.304 | CYP2C19 substrate | 0.757 |
| CYP2C8 substrate | 0.53 | CYP2C9 inhibitor | 0.395 |
| CYP2C9 substrate | 0.244 | CYP2D6 inhibitor | 0.468 |
| CYP2D6 substrate | 0.933 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.633 | CL | 2.944 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.937 | Hepatotoxicity | 0.331 |
| Mutagenicity | 0.285 | Rat Oral Acute Toxicity | 0.855 |
| FDAMDD | 0.542 | Skin Sensitization | 0.096 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.744 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.409 | IGC50 | 2.919 |
| LC50FM | -1.273 | LC50DM | -4.436 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.554 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.065 | NR-Aromatase | 0.016 |
| NR-ER | 0.362 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.085 | SR-ARE | 0.452 |
| SR-ATAD5 | 0.283 | SR-HSE | 0.184 |
| SR-MMP | 0.008 | SR-p53 | 0.083 |
Similar covalent drugs
No similar covalent drugs found for this compound.