Compound information
- Natural Products
- ZC1760921
- Molecular Formula
- C18H21N3O2
- Molecular Weight
- 311.163376912 g/mol
- Structure
-
- IUPAC Name
- 2-[methyl(p-tolylcarbamoyl)amino]-N-(p-tolyl)acetamide
- InChI
- InChI=1S/C18H21N3O2/c1-13-4-8-15(9-5-13)19-17(22)12-21(3)18(23)20-16-10-6-14(2)7-11-16/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23)
- InChI Key
- IHGOBGGHUSCPKD-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CN(C)C(=O)Nc2ccc(C)cc2)cc1
- Source
- ZINC000006204743
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.44 Å2 | LogP | 3.297 |
| LogS | -4.261 | LogD | 3.243 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.905 | Pgp substrate | 0.983 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.865 | Caco-2 | -5.0 |
| MDCK | -4.809 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.899 | PPB | 93.838 |
| VD | 0.62 | Fu | 1.677 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.244 | CYP1A2 substrate | 0.761 |
| CYP2A6 substrate | 0.721 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.898 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.964 | CYP2C9 inhibitor | 0.603 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.175 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.851 |
| CYP3A4 inhibitor | 0.65 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.498 | CL | 8.849 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.245 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.405 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.566 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.414 | IGC50 | 3.749 |
| LC50FM | 4.623 | LC50DM | 3.152 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.237 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.957 | NR-Aromatase | 0.058 |
| NR-ER | 0.771 | NR-ER-LBD | 0.393 |
| NR-PPAR-gamma | 0.596 | SR-ARE | 0.827 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.114 |
| SR-MMP | 0.957 | SR-p53 | 0.754 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.