Compound information
- Natural Products
- ZC1721946
- Molecular Formula
- C15H15NO4
- Molecular Weight
- 273.10010796 g/mol
- Structure
-
- IUPAC Name
- (4-methoxyphenyl) N-(4-methoxyphenyl)carbamate
- InChI
- InChI=1S/C15H15NO4/c1-18-12-5-3-11(4-6-12)16-15(17)20-14-9-7-13(19-2)8-10-14/h3-10H,1-2H3,(H,16,17)
- InChI Key
- RVVATBOPKMFWDB-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Oc2ccc(OC)cc2)cc1
- Source
- ZINC000004827030
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.79 Å2 | LogP | 3.279 |
| LogS | -4.072 | LogD | 3.519 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.185 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.178 | Caco-2 | -4.408 |
| MDCK | -4.73 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.48 | PPB | 79.263 |
| VD | 0.789 | Fu | 1.308 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.679 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.798 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.588 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.446 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.831 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.768 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.692 | CL | 12.653 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.163 | Hepatotoxicity | 0.837 |
| Mutagenicity | 0.898 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.269 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.801 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.049 | Respiratory Toxicity | 0.479 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.028 | IGC50 | 4.579 |
| LC50FM | 5.445 | LC50DM | 6.179 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.307 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.818 | NR-Aromatase | 0.264 |
| NR-ER | 0.913 | NR-ER-LBD | 0.498 |
| NR-PPAR-gamma | 0.596 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.758 | SR-HSE | 0.133 |
| SR-MMP | 0.865 | SR-p53 | 0.762 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.