Compound information
- Natural Products
- ZC860030
- Molecular Formula
- C17H21N3O4
- Molecular Weight
- 331.153206152 g/mol
- Structure
-
- IUPAC Name
- 1-[3-nitro-4-(1-piperidyl)benzoyl]piperidin-4-one
- InChI
- InChI=1S/C17H21N3O4/c21-14-6-10-19(11-7-14)17(22)13-4-5-15(16(12-13)20(23)24)18-8-2-1-3-9-18/h4-5,12H,1-3,6-11H2
- InChI Key
- QYIXTCACTKVCHR-UHFFFAOYSA-N
- SMILES
- O=C1CCN(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1
- Source
- ZINC000005930191
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 83.76 Å2 | LogP | 1.944 |
| LogS | -3.49 | LogD | 1.626 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.015 |
| HIA | 0.968 | F20 % | 0.957 |
| F30 % | 0.298 | Caco-2 | -4.675 |
| MDCK | -5.001 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.744 | PPB | 67.307 |
| VD | 0.555 | Fu | 0.44 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.334 | CYP1A2 substrate | 0.53 |
| CYP2A6 substrate | 0.28 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.793 | CYP2C19 substrate | 0.804 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.478 |
| CYP2C9 substrate | 0.047 | CYP2D6 inhibitor | 0.333 |
| CYP2D6 substrate | 0.881 | CYP2E1 substrate | 0.315 |
| CYP3A4 inhibitor | 0.094 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 1.361 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.181 | Hepatotoxicity | 0.955 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.546 |
| FDAMDD | 0.529 | Skin Sensitization | 0.45 |
| Carcinogenicity | 0.191 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.068 | Respiratory Toxicity | 0.284 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.528 | IGC50 | 3.807 |
| LC50FM | -3.764 | LC50DM | -3.336 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.793 | NR-AR-LBD | 0.347 |
| NR-AhR | 0.4 | NR-Aromatase | 0.044 |
| NR-ER | 0.574 | NR-ER-LBD | 0.428 |
| NR-PPAR-gamma | 0.26 | SR-ARE | 0.708 |
| SR-ATAD5 | 0.671 | SR-HSE | 0.224 |
| SR-MMP | 0.074 | SR-p53 | 0.555 |
Similar covalent drugs
No similar covalent drugs found for this compound.