Compound information
- Natural Products
- ZC657232
- Molecular Formula
- C15H20N2O4
- Molecular Weight
- 292.14230712 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(benzyloxycarbonylamino)-1-piperidyl]acetic acid
- InChI
- InChI=1S/C15H20N2O4/c18-14(19)10-17-8-6-13(7-9-17)16-15(20)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,20)(H,18,19)
- InChI Key
- RYSPFROIBBZBCL-UHFFFAOYSA-N
- SMILES
- O=C(O)CN1CCC(NC(=O)OCc2ccccc2)CC1
- Source
- ZINC000079413598
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 | -0.764 |
| LogS | -2.212 | LogD | 0.636 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.058 |
| HIA | 0.0 | F20 % | 0.855 |
| F30 % | 0.014 | Caco-2 | -5.802 |
| MDCK | -5.106 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.225 | PPB | 66.366 |
| VD | 0.884 | Fu | 0.086 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.018 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.669 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 0.07 | CYP2D6 inhibitor | 0.085 |
| CYP2D6 substrate | 0.862 | CYP2E1 substrate | 0.181 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.713 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.682 | CL | 4.798 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.265 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.127 | Skin Sensitization | 0.82 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.342 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.011 | IGC50 | 1.589 |
| LC50FM | 3.051 | LC50DM | 3.71 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.427 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.003 | NR-Aromatase | 0.023 |
| NR-ER | 0.365 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.222 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.239 | SR-HSE | 0.114 |
| SR-MMP | 0.008 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.