Compound information
- Natural Products
- ZC1721905
- Molecular Formula
- C15H15NO3
- Molecular Weight
- 257.10519334 g/mol
- Structure
-
- IUPAC Name
- (4-methoxyphenyl) N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C15H15NO3/c1-16(12-6-4-3-5-7-12)15(17)19-14-10-8-13(18-2)9-11-14/h3-11H,1-2H3
- InChI Key
- OEUGEIPNGTVBNH-UHFFFAOYSA-N
- SMILES
- COc1ccc(OC(=O)N(C)c2ccccc2)cc1
- Source
- ZINC000004294185
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 38.77 Å2 | LogP | 3.091 |
| LogS | -3.575 | LogD | 3.107 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.015 |
| HIA | 0.962 | F20 % | 0.982 |
| F30 % | 0.589 | Caco-2 | -4.518 |
| MDCK | -4.474 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.263 | PPB | 78.005 |
| VD | 0.806 | Fu | 1.333 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.716 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.906 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.803 |
| CYP2C9 substrate | 0.942 | CYP2D6 inhibitor | 0.124 |
| CYP2D6 substrate | 0.877 | CYP2E1 substrate | 0.866 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.845 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.849 | CL | 9.511 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.334 | Hepatotoxicity | 0.536 |
| Mutagenicity | 0.491 | Rat Oral Acute Toxicity | 0.042 |
| FDAMDD | 0.254 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.946 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.13 | Respiratory Toxicity | 0.357 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.978 | IGC50 | 4.566 |
| LC50FM | 5.086 | LC50DM | 5.069 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.358 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.317 | NR-Aromatase | 0.108 |
| NR-ER | 0.87 | NR-ER-LBD | 0.487 |
| NR-PPAR-gamma | 0.33 | SR-ARE | 0.441 |
| SR-ATAD5 | 0.684 | SR-HSE | 0.16 |
| SR-MMP | 0.465 | SR-p53 | 0.526 |
Similar covalent drugs
No similar covalent drugs found for this compound.