Compound information
- Natural Products
- ZC2074884
- Molecular Formula
- C15H14N2O4
- Molecular Weight
- 286.095356928 g/mol
- Structure
-
- IUPAC Name
- (4-nitrophenyl) N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C15H14N2O4/c1-11-3-5-12(6-4-11)16(2)15(18)21-14-9-7-13(8-10-14)17(19)20/h3-10H,1-2H3
- InChI Key
- BAFZUHAIMIERHH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N(C)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
- Source
- ZINC000009667844
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 72.68 Å2 | LogP | 3.379 |
| LogS | -4.632 | LogD | 3.344 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.519 | Pgp substrate | 0.095 |
| HIA | 0.96 | F20 % | 0.985 |
| F30 % | 0.914 | Caco-2 | -4.677 |
| MDCK | -4.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.08 | PPB | 86.602 |
| VD | 1.316 | Fu | 1.435 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.634 | CYP1A2 substrate | 0.809 |
| CYP2A6 substrate | 0.909 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.739 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.887 | CYP2C9 inhibitor | 0.471 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.33 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.896 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.948 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.495 | CL | 4.288 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.459 | Hepatotoxicity | 0.675 |
| Mutagenicity | 0.671 | Rat Oral Acute Toxicity | 0.251 |
| FDAMDD | 0.205 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.92 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.852 | Respiratory Toxicity | 0.719 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.373 | IGC50 | 4.757 |
| LC50FM | 5.554 | LC50DM | 5.106 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.483 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.667 | NR-Aromatase | 0.407 |
| NR-ER | 0.854 | NR-ER-LBD | 0.598 |
| NR-PPAR-gamma | 0.584 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.706 | SR-HSE | 0.259 |
| SR-MMP | 0.819 | SR-p53 | 0.723 |
Similar covalent drugs
No similar covalent drugs found for this compound.