Compound information
- Natural Products
- ZC376244
- Molecular Formula
- C16H23N3O4
- Molecular Weight
- 321.168856216 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-(4-tert-butoxycarbonylpiperazin-1-yl)-2-(3-pyridyl)acetic acid
- InChI
- InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-9-7-18(8-10-19)13(14(20)21)12-5-4-6-17-11-12/h4-6,11,13H,7-10H2,1-3H3,(H,20,21)/t13-/m0/s1
- InChI Key
- UOZAIRMXJCRTJN-ZDUSSCGKSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN([C@H](C(=O)O)c2cccnc2)CC1
- Source
- ZINC000004222948
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.97 Å2 | LogP | -0.242 |
| LogS | -0.113 | LogD | 0.281 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.05 |
| HIA | 0.419 | F20 % | 0.642 |
| F30 % | 0.783 | Caco-2 | -6.138 |
| MDCK | -5.779 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.655 | PPB | 70.668 |
| VD | 0.877 | Fu | 0.282 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.426 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.084 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.605 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.864 | CYP2E1 substrate | 0.272 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.649 | CL | 4.483 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.924 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.09 |
| FDAMDD | 0.076 | Skin Sensitization | 0.023 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.219 | Respiratory Toxicity | 0.381 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.359 | IGC50 | 1.54 |
| LC50FM | 2.022 | LC50DM | 2.176 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.384 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.02 | NR-Aromatase | 0.022 |
| NR-ER | 0.328 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.171 | SR-ARE | 0.044 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.062 |
| SR-MMP | 0.009 | SR-p53 | 0.043 |
Similar covalent drugs
No similar covalent drugs found for this compound.