Compound information
- Natural Products
- ZC423910
- Molecular Formula
- C16H22N2O4
- Molecular Weight
- 306.157957184 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(benzyloxycarbonylaminomethyl)-1-piperidyl]acetic acid
- InChI
- InChI=1S/C16H22N2O4/c19-15(20)11-18-8-6-13(7-9-18)10-17-16(21)22-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,17,21)(H,19,20)
- InChI Key
- YIGHUMCXHRAABD-UHFFFAOYSA-N
- SMILES
- O=C(O)CN1CCC(CNC(=O)OCc2ccccc2)CC1
- Source
- ZINC000079413627
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 | -0.389 |
| LogS | -1.842 | LogD | 1.007 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.033 |
| HIA | 0.054 | F20 % | 0.976 |
| F30 % | 0.002 | Caco-2 | -5.889 |
| MDCK | -5.544 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.354 | PPB | 60.556 |
| VD | 0.649 | Fu | 0.21 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.565 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.031 | CYP2C19 substrate | 0.621 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.092 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.286 |
| CYP2D6 substrate | 0.803 | CYP2E1 substrate | 0.181 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.58 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.843 | CL | 4.617 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.105 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.174 | Skin Sensitization | 0.852 |
| Carcinogenicity | 0.043 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.267 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.01 | IGC50 | 1.749 |
| LC50FM | 3.321 | LC50DM | 4.448 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.413 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.003 | NR-Aromatase | 0.023 |
| NR-ER | 0.312 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.195 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.254 | SR-HSE | 0.105 |
| SR-MMP | 0.007 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.