Compound information
- Natural Products
- ZC407406
- Molecular Formula
- C16H22N2O4
- Molecular Weight
- 306.157957184 g/mol
- Structure
-
- IUPAC Name
- 2-[(1-benzyloxycarbonyl-4-piperidyl)methylamino]acetic acid
- InChI
- InChI=1S/C16H22N2O4/c19-15(20)11-17-10-13-6-8-18(9-7-13)16(21)22-12-14-4-2-1-3-5-14/h1-5,13,17H,6-12H2,(H,19,20)
- InChI Key
- KSYSOBDDICGRCU-UHFFFAOYSA-N
- SMILES
- O=C(O)CNCC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000079391526
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.87 Å2 | LogP | -1.31 |
| LogS | -1.559 | LogD | 0.752 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.03 |
| HIA | 0.955 | F20 % | 0.482 |
| F30 % | 0.048 | Caco-2 | -5.728 |
| MDCK | -4.834 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.173 | PPB | 58.405 |
| VD | 0.664 | Fu | 0.118 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.062 | CYP1A2 substrate | 0.478 |
| CYP2A6 substrate | 0.536 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.023 | CYP2C19 substrate | 0.564 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.182 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.192 |
| CYP2D6 substrate | 0.503 | CYP2E1 substrate | 0.243 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.825 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.894 | CL | 3.718 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.492 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.165 |
| FDAMDD | 0.301 | Skin Sensitization | 0.488 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.095 | Respiratory Toxicity | 0.092 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.328 | IGC50 | 1.678 |
| LC50FM | 3.147 | LC50DM | 4.041 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.004 | NR-Aromatase | 0.026 |
| NR-ER | 0.317 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.213 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.26 | SR-HSE | 0.115 |
| SR-MMP | 0.007 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.