Compound information
- Natural Products
- ZC88732
- Molecular Formula
- C10H13N3O2
- Molecular Weight
- 207.100776656 g/mol
- Structure
-
- IUPAC Name
- N-(p-tolyl)-2-ureido-acetamide
- InChI
- InChI=1S/C10H13N3O2/c1-7-2-4-8(5-3-7)13-9(14)6-12-10(11)15/h2-5H,6H2,1H3,(H,13,14)(H3,11,12,15)
- InChI Key
- RNOUZNZVXHXNRH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CNC(N)=O)cc1
- Source
- ZINC000013069684
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 84.22 Å2 | LogP | 0.597 |
| LogS | -1.779 | LogD | 0.929 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.128 | Pgp substrate | 0.831 |
| HIA | 0.962 | F20 % | 0.983 |
| F30 % | 0.668 | Caco-2 | -5.299 |
| MDCK | -5.464 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 72.369 |
| VD | 0.534 | Fu | 0.176 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.564 | CYP2B6 substrate | 0.473 |
| CYP2C19 inhibitor | 0.098 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.86 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.862 | CYP2E1 substrate | 0.875 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.721 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.248 | CL | 5.85 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.498 |
| Mutagenicity | 0.21 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.177 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.136 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.154 | IGC50 | 2.067 |
| LC50FM | 2.27 | LC50DM | 2.954 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.154 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.209 | NR-Aromatase | 0.027 |
| NR-ER | 0.28 | NR-ER-LBD | 0.269 |
| NR-PPAR-gamma | 0.378 | SR-ARE | 0.135 |
| SR-ATAD5 | 0.362 | SR-HSE | 0.067 |
| SR-MMP | 0.012 | SR-p53 | 0.049 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.