Compound information
- Natural Products
- ZC1743409
- Molecular Formula
- C16H16N2O4
- Molecular Weight
- 300.111006992 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[(3-methoxyphenyl)carbamoylamino]benzoate
- InChI
- InChI=1S/C16H16N2O4/c1-21-14-5-3-4-13(10-14)18-16(20)17-12-8-6-11(7-9-12)15(19)22-2/h3-10H,1-2H3,(H2,17,18,20)
- InChI Key
- BRCVQBJELUPXOE-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)cc1
- Source
- ZINC000005880461
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 | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.66 Å2 | LogP | 3.558 |
| LogS | -5.082 | LogD | 3.509 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.139 | Pgp substrate | 0.01 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.145 | Caco-2 | -4.81 |
| MDCK | -4.717 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.243 | PPB | 91.911 |
| VD | 0.817 | Fu | 1.874 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.524 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.888 |
| CYP2C9 substrate | 0.788 | CYP2D6 inhibitor | 0.977 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.68 |
| CYP3A4 inhibitor | 0.494 | CYP3A4 substrate | 0.831 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.778 | CL | 12.553 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.053 | Hepatotoxicity | 0.465 |
| Mutagenicity | 0.157 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.491 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.37 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.038 | Respiratory Toxicity | 0.065 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.362 | IGC50 | 3.527 |
| LC50FM | 4.647 | LC50DM | 4.246 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.346 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.933 | NR-Aromatase | 0.034 |
| NR-ER | 0.834 | NR-ER-LBD | 0.541 |
| NR-PPAR-gamma | 0.382 | SR-ARE | 0.531 |
| SR-ATAD5 | 0.671 | SR-HSE | 0.071 |
| SR-MMP | 0.712 | SR-p53 | 0.614 |
Similar covalent drugs
No similar covalent drugs found for this compound.