Compound information
- Natural Products
- ZC1648821
- Molecular Formula
- C14H12N2O4
- Molecular Weight
- 272.079706864 g/mol
- Structure
-
- IUPAC Name
- (4-nitrophenyl) N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C14H12N2O4/c1-15(11-5-3-2-4-6-11)14(17)20-13-9-7-12(8-10-13)16(18)19/h2-10H,1H3
- InChI Key
- LXZKDOSRDVBNCF-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
- Source
- ZINC000004294184
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | 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 | 2.926 |
| LogS | -3.98 | LogD | 3.103 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.015 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.833 | Caco-2 | -4.653 |
| MDCK | -4.535 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.109 | PPB | 84.159 |
| VD | 1.2 | Fu | 1.21 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.964 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.904 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.806 | CYP2C19 substrate | 0.89 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.433 |
| CYP2C9 substrate | 0.757 | CYP2D6 inhibitor | 0.408 |
| CYP2D6 substrate | 0.737 | CYP2E1 substrate | 0.927 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.931 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.611 | CL | 5.137 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.136 | Hepatotoxicity | 0.892 |
| Mutagenicity | 0.669 | Rat Oral Acute Toxicity | 0.236 |
| FDAMDD | 0.26 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.941 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.924 | Respiratory Toxicity | 0.856 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.567 | IGC50 | 4.554 |
| LC50FM | 5.217 | LC50DM | 4.633 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.467 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.647 | NR-Aromatase | 0.166 |
| NR-ER | 0.844 | NR-ER-LBD | 0.579 |
| NR-PPAR-gamma | 0.55 | SR-ARE | 0.718 |
| SR-ATAD5 | 0.656 | SR-HSE | 0.334 |
| SR-MMP | 0.827 | SR-p53 | 0.666 |
Similar covalent drugs
No similar covalent drugs found for this compound.