Compound information
- Natural Products
- ZC1188278
- Molecular Formula
- C15H14N2O3
- Molecular Weight
- 270.100442308 g/mol
- Structure
-
- IUPAC Name
- p-tolyl 4-ureidobenzoate
- InChI
- InChI=1S/C15H14N2O3/c1-10-2-8-13(9-3-10)20-14(18)11-4-6-12(7-5-11)17-15(16)19/h2-9H,1H3,(H3,16,17,19)
- InChI Key
- ANSGCSREFHRTJL-UHFFFAOYSA-N
- SMILES
- Cc1ccc(OC(=O)c2ccc(NC(N)=O)cc2)cc1
- Source
- ZINC000042486392
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.42 Å2 | LogP | 3.221 |
| LogS | -4.235 | LogD | 3.293 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.155 | Pgp substrate | 0.04 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.688 | Caco-2 | -4.814 |
| MDCK | -4.932 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.763 | PPB | 79.474 |
| VD | 0.757 | Fu | 1.304 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.14 | CYP1A2 substrate | 0.744 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.555 |
| CYP2C19 inhibitor | 0.445 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.815 | CYP2C9 inhibitor | 0.347 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.632 | CYP2E1 substrate | 0.648 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.83 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.399 | CL | 8.878 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.069 | Hepatotoxicity | 0.366 |
| Mutagenicity | 0.168 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.27 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.789 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.4 | IGC50 | 4.328 |
| LC50FM | 4.663 | LC50DM | 5.59 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.542 | NR-Aromatase | 0.03 |
| NR-ER | 0.804 | NR-ER-LBD | 0.503 |
| NR-PPAR-gamma | 0.617 | SR-ARE | 0.353 |
| SR-ATAD5 | 0.59 | SR-HSE | 0.084 |
| SR-MMP | 0.862 | SR-p53 | 0.663 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.