Compound information
- Natural Products
- ZC1364182
- Molecular Formula
- C18H19N3O5
- Molecular Weight
- 357.132470708 g/mol
- Structure
-
- IUPAC Name
- (4-nitrophenyl) 4-(4-methoxyphenyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C18H19N3O5/c1-25-16-6-2-14(3-7-16)19-10-12-20(13-11-19)18(22)26-17-8-4-15(5-9-17)21(23)24/h2-9H,10-13H2,1H3
- InChI Key
- TULVXRNEEQWFGU-UHFFFAOYSA-N
- SMILES
- COc1ccc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
- Source
- ZINC000095567932
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 85.15 Å2 | LogP | 3.372 |
| LogS | -4.914 | LogD | 3.625 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.22 | Pgp substrate | 0.01 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.726 | Caco-2 | -4.801 |
| MDCK | -4.932 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 95.574 |
| VD | 1.529 | Fu | 1.179 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.701 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.474 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.718 |
| CYP2C9 substrate | 0.513 | CYP2D6 inhibitor | 0.145 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.863 |
| CYP3A4 inhibitor | 0.309 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.672 | CL | 4.832 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.663 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.969 | Rat Oral Acute Toxicity | 0.854 |
| FDAMDD | 0.551 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.805 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.897 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.829 | IGC50 | 4.604 |
| LC50FM | 4.039 | LC50DM | -2.941 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.647 | NR-AR-LBD | 0.324 |
| NR-AhR | 0.634 | NR-Aromatase | 0.036 |
| NR-ER | 0.756 | NR-ER-LBD | 0.535 |
| NR-PPAR-gamma | 0.21 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.739 | SR-HSE | 0.231 |
| SR-MMP | 0.301 | SR-p53 | 0.631 |
Similar covalent drugs
No similar covalent drugs found for this compound.