Compound information
- Natural Products
- ZC1813374
- Molecular Formula
- C16H14N4O8
- Molecular Weight
- 390.081163408 g/mol
- Structure
-
- IUPAC Name
- 2-[(4-nitrophenyl)carbamoyloxy]ethyl N-(4-nitrophenyl)carbamate
- InChI
- InChI=1S/C16H14N4O8/c21-15(17-11-1-5-13(6-2-11)19(23)24)27-9-10-28-16(22)18-12-3-7-14(8-4-12)20(25)26/h1-8H,9-10H2,(H,17,21)(H,18,22)
- InChI Key
- JQCPKNDVZJMIKM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)OCCOC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004155193
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 12 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 162.94 Å2 | LogP | 2.826 |
| LogS | -5.743 | LogD | 2.942 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.812 |
| HIA | 0.969 | F20 % | 0.496 |
| F30 % | 0.005 | Caco-2 | -4.982 |
| MDCK | -4.938 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 97.435 |
| VD | 0.925 | Fu | 1.466 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.487 | CYP2B6 substrate | 0.467 |
| CYP2C19 inhibitor | 0.852 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.591 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.942 |
| CYP2D6 substrate | 0.864 | CYP2E1 substrate | 0.544 |
| CYP3A4 inhibitor | 0.137 | CYP3A4 substrate | 0.82 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.208 | CL | 6.479 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.296 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.91 | Rat Oral Acute Toxicity | 0.283 |
| FDAMDD | 0.188 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.156 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.168 | Respiratory Toxicity | 0.838 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.63 | IGC50 | 3.755 |
| LC50FM | 5.211 | LC50DM | 5.301 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.583 | NR-AR-LBD | 0.489 |
| NR-AhR | 0.946 | NR-Aromatase | 0.053 |
| NR-ER | 0.902 | NR-ER-LBD | 0.711 |
| NR-PPAR-gamma | 0.771 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.817 | SR-HSE | 0.736 |
| SR-MMP | 0.971 | SR-p53 | 0.914 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.