Compound information
- Natural Products
- ZC1813803
- Molecular Formula
- C17H22ClN3O5
- Molecular Weight
- 383.124798484 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[1-(4-chloro-2-nitro-benzoyl)-4-piperidyl]carbamate
- InChI
- InChI=1S/C17H22ClN3O5/c1-17(2,3)26-16(23)19-12-6-8-20(9-7-12)15(22)13-5-4-11(18)10-14(13)21(24)25/h4-5,10,12H,6-9H2,1-3H3,(H,19,23)
- InChI Key
- GCSJOORJORCMOV-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
- Source
- ZINC000047524086
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 101.78 Å2 | LogP | 2.773 |
| LogS | -3.8 | LogD | 2.927 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.79 | Pgp substrate | 0.133 |
| HIA | 0.968 | F20 % | 0.99 |
| F30 % | 0.797 | Caco-2 | -4.879 |
| MDCK | -4.712 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.878 | PPB | 77.102 |
| VD | 1.346 | Fu | 0.965 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.872 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.561 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.964 | CYP2D6 inhibitor | 0.209 |
| CYP2D6 substrate | 0.749 | CYP2E1 substrate | 0.464 |
| CYP3A4 inhibitor | 0.547 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.297 | CL | 3.242 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.14 |
| FDAMDD | 0.05 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.536 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.106 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.08 | IGC50 | 3.26 |
| LC50FM | 3.545 | LC50DM | 3.939 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.406 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.016 | NR-Aromatase | 0.06 |
| NR-ER | 0.293 | NR-ER-LBD | 0.525 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.779 |
| SR-ATAD5 | 0.347 | SR-HSE | 0.222 |
| SR-MMP | 0.028 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.