Compound information
- Natural Products
- ZC416069
- Molecular Formula
- C16H23N3O3
- Molecular Weight
- 305.173941596 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C16H23N3O3/c17-10-15(20)18-11-13-6-8-19(9-7-13)16(21)22-12-14-4-2-1-3-5-14/h1-5,13H,6-12,17H2,(H,18,20)
- InChI Key
- MDMAPRJPVPMVCD-UHFFFAOYSA-N
- SMILES
- NCC(=O)NCC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000079392826
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 | 1.198 |
| LogS | -0.322 | LogD | 1.29 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.8 |
| HIA | 0.967 | F20 % | 0.929 |
| F30 % | 0.081 | Caco-2 | -4.696 |
| MDCK | -4.914 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.617 | PPB | 38.852 |
| VD | 0.865 | Fu | 0.014 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.709 | CYP1A2 substrate | 0.541 |
| CYP2A6 substrate | 0.602 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.3 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.613 | CYP2C9 inhibitor | 0.573 |
| CYP2C9 substrate | 0.091 | CYP2D6 inhibitor | 0.231 |
| CYP2D6 substrate | 0.458 | CYP2E1 substrate | 0.301 |
| CYP3A4 inhibitor | 0.455 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.845 | CL | 3.002 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.539 |
| Mutagenicity | 0.658 | Rat Oral Acute Toxicity | 0.115 |
| FDAMDD | 0.376 | Skin Sensitization | 0.697 |
| Carcinogenicity | 0.054 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.037 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.221 | IGC50 | 2.891 |
| LC50FM | 2.838 | LC50DM | 1.831 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.406 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.004 | NR-Aromatase | 0.025 |
| NR-ER | 0.207 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.066 |
| SR-ATAD5 | 0.279 | SR-HSE | 0.138 |
| SR-MMP | 0.008 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.