Compound information
- Natural Products
- ZC1724894
- Molecular Formula
- C16H17N3O3
- Molecular Weight
- 299.126991404 g/mol
- Structure
-
- IUPAC Name
- N-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetamide
- InChI
- InChI=1S/C16H17N3O3/c1-11(20)17-12-3-5-13(6-4-12)18-16(21)19-14-7-9-15(22-2)10-8-14/h3-10H,1-2H3,(H,17,20)(H2,18,19,21)
- InChI Key
- CWMXXNVTXOAVIJ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2ccc(NC(C)=O)cc2)cc1
- Source
- ZINC000000395198
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.46 Å2 | LogP | 2.536 |
| LogS | -4.313 | LogD | 2.571 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.884 | Pgp substrate | 0.185 |
| HIA | 0.96 | F20 % | 0.98 |
| F30 % | 0.278 | Caco-2 | -4.931 |
| MDCK | -5.046 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.544 | PPB | 77.586 |
| VD | 0.792 | Fu | 1.64 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.498 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.367 |
| CYP2C19 inhibitor | 0.677 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.906 | CYP2C9 inhibitor | 0.411 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.511 |
| CYP3A4 inhibitor | 0.09 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.387 | CL | 10.586 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.094 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.58 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.92 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.06 | Respiratory Toxicity | 0.545 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.703 | IGC50 | 3.106 |
| LC50FM | 3.973 | LC50DM | 4.44 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.471 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.876 | NR-Aromatase | 0.036 |
| NR-ER | 0.775 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.452 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.679 | SR-HSE | 0.053 |
| SR-MMP | 0.941 | SR-p53 | 0.804 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.