Compound information
- Natural Products
- ZC844749
- Molecular Formula
- C15H15N3O3
- Molecular Weight
- 285.11134134 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-methoxyphenyl)carbamoylamino]benzamide
- InChI
- InChI=1S/C15H15N3O3/c1-21-13-4-2-3-12(9-13)18-15(20)17-11-7-5-10(6-8-11)14(16)19/h2-9H,1H3,(H2,16,19)(H2,17,18,20)
- InChI Key
- WGUMDAJNXXNGNK-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)Nc2ccc(C(N)=O)cc2)c1
- Source
- ZINC000002853116
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 93.45 Å2 | LogP | 2.101 |
| LogS | -4.331 | LogD | 2.338 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.025 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.758 | Caco-2 | -4.863 |
| MDCK | -4.926 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.813 | PPB | 86.094 |
| VD | 0.797 | Fu | 1.472 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.507 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.773 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.642 |
| CYP2C9 substrate | 0.834 | CYP2D6 inhibitor | 0.79 |
| CYP2D6 substrate | 0.829 | CYP2E1 substrate | 0.816 |
| CYP3A4 inhibitor | 0.277 | CYP3A4 substrate | 0.846 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.299 | CL | 10.127 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.856 |
| Mutagenicity | 0.103 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.411 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.183 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.103 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.002 | IGC50 | 3.002 |
| LC50FM | 3.73 | LC50DM | 3.504 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.277 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.698 | NR-Aromatase | 0.029 |
| NR-ER | 0.743 | NR-ER-LBD | 0.487 |
| NR-PPAR-gamma | 0.391 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.641 | SR-HSE | 0.076 |
| SR-MMP | 0.595 | SR-p53 | 0.613 |
Similar covalent drugs
No similar covalent drugs found for this compound.