Compound information
- Natural Products
- ZC429900
- Molecular Formula
- C16H23N3O3
- Molecular Weight
- 305.173941596 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[[1-(2-aminoacetyl)-4-piperidyl]methyl]carbamate
- InChI
- InChI=1S/C16H23N3O3/c17-10-15(20)19-8-6-13(7-9-19)11-18-16(21)22-12-14-4-2-1-3-5-14/h1-5,13H,6-12,17H2,(H,18,21)
- InChI Key
- LPIGPDLKSJNHDR-UHFFFAOYSA-N
- SMILES
- NCC(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1
- Source
- ZINC000079412248
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.66 Å2 | LogP | 0.99 |
| LogS | -0.881 | LogD | 1.09 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.994 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.001 | Caco-2 | -5.089 |
| MDCK | -5.336 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.516 | PPB | 46.472 |
| VD | 0.971 | Fu | 0.075 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.648 | CYP1A2 substrate | 0.569 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.479 | CYP2C19 substrate | 0.702 |
| CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.27 |
| CYP2C9 substrate | 0.07 | CYP2D6 inhibitor | 0.434 |
| CYP2D6 substrate | 0.536 | CYP2E1 substrate | 0.265 |
| CYP3A4 inhibitor | 0.364 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.865 | CL | 2.909 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.628 |
| Mutagenicity | 0.138 | Rat Oral Acute Toxicity | 0.104 |
| FDAMDD | 0.321 | Skin Sensitization | 0.742 |
| Carcinogenicity | 0.104 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.045 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.233 | IGC50 | 2.751 |
| LC50FM | 2.805 | LC50DM | 1.854 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.204 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.003 | NR-Aromatase | 0.024 |
| NR-ER | 0.19 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.163 | SR-ARE | 0.127 |
| SR-ATAD5 | 0.304 | SR-HSE | 0.126 |
| SR-MMP | 0.007 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.