Compound information
- Natural Products
- ZC2066575
- Molecular Formula
- C14H13N3O3
- Molecular Weight
- 271.095691276 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-3-(p-tolyl)urea
- InChI
- InChI=1S/C14H13N3O3/c1-10-2-4-11(5-3-10)15-14(18)16-12-6-8-13(9-7-12)17(19)20/h2-9H,1H3,(H2,15,16,18)
- InChI Key
- LTLPAECBLBKFTF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
- Source
- ZINC000005745992
Warheads
- Urea carbonyl
-
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 | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.27 Å2 | LogP | 3.526 |
| LogS | -5.334 | LogD | 3.474 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.179 | Pgp substrate | 0.855 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.818 | Caco-2 | -4.761 |
| MDCK | -4.6 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.06 | PPB | 94.258 |
| VD | 0.472 | Fu | 1.733 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.679 | CYP1A2 substrate | 0.8 |
| CYP2A6 substrate | 0.789 | CYP2B6 substrate | 0.459 |
| CYP2C19 inhibitor | 0.875 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.923 | CYP2C9 inhibitor | 0.625 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.764 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.677 |
| CYP3A4 inhibitor | 0.18 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.278 | CL | 6.14 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.465 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.17 | Rat Oral Acute Toxicity | 0.289 |
| FDAMDD | 0.399 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.81 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.678 | Respiratory Toxicity | 0.693 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.675 | IGC50 | 3.506 |
| LC50FM | 4.697 | LC50DM | 4.608 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.29 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.961 | NR-Aromatase | 0.117 |
| NR-ER | 0.74 | NR-ER-LBD | 0.562 |
| NR-PPAR-gamma | 0.602 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.583 | SR-HSE | 0.103 |
| SR-MMP | 0.971 | SR-p53 | 0.815 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.