Compound information
- Natural Products
- ZC632030
- Molecular Formula
- C15H20N2O4
- Molecular Weight
- 292.14230712 g/mol
- Structure
-
- IUPAC Name
- 2-[(1-benzyloxycarbonyl-4-piperidyl)amino]acetic acid
- InChI
- InChI=1S/C15H20N2O4/c18-14(19)10-16-13-6-8-17(9-7-13)15(20)21-11-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2,(H,18,19)
- InChI Key
- FZHKJNGIZYRUHP-UHFFFAOYSA-N
- SMILES
- O=C(O)CNC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000079391519
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.87 Å2 | LogP | -1.462 |
| LogS | -1.863 | LogD | 0.517 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.028 |
| HIA | 0.953 | F20 % | 0.363 |
| F30 % | 0.037 | Caco-2 | -5.0 |
| MDCK | -5.148 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 51.098 |
| VD | 0.877 | Fu | 0.055 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.391 |
| CYP2A6 substrate | 0.434 | CYP2B6 substrate | 0.545 |
| CYP2C19 inhibitor | 0.021 | CYP2C19 substrate | 0.514 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.322 | CYP2E1 substrate | 0.232 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.814 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.778 | CL | 3.384 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.852 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.158 |
| FDAMDD | 0.287 | Skin Sensitization | 0.843 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.112 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.222 | IGC50 | 1.674 |
| LC50FM | 2.909 | LC50DM | 2.554 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.547 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.004 | NR-Aromatase | 0.023 |
| NR-ER | 0.336 | NR-ER-LBD | 0.36 |
| NR-PPAR-gamma | 0.211 | SR-ARE | 0.032 |
| SR-ATAD5 | 0.243 | SR-HSE | 0.103 |
| SR-MMP | 0.007 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.