Compound information
- Natural Products
- ZC1727736
- Molecular Formula
- C16H16N2O3
- Molecular Weight
- 284.116092372 g/mol
- Structure
-
- IUPAC Name
- (4-acetamidophenyl) N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C16H16N2O3/c1-12(19)17-13-8-10-15(11-9-13)21-16(20)18(2)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,17,19)
- InChI Key
- PYTILJIFLOKCPS-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(OC(=O)N(C)c2ccccc2)cc1
- Source
- ZINC000004294195
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 2.161 |
| LogS | -3.505 | LogD | 2.466 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.758 | Pgp substrate | 0.525 |
| HIA | 0.942 | F20 % | 0.981 |
| F30 % | 0.822 | Caco-2 | -4.759 |
| MDCK | -5.418 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 88.534 |
| VD | 0.848 | Fu | 1.175 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.673 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.817 | CYP2B6 substrate | 0.635 |
| CYP2C19 inhibitor | 0.718 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.301 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.367 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.614 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.675 | CL | 4.428 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.073 | Hepatotoxicity | 0.785 |
| Mutagenicity | 0.66 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.34 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.863 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.273 | Respiratory Toxicity | 0.213 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.974 | IGC50 | 3.905 |
| LC50FM | 4.589 | LC50DM | 5.048 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.437 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.741 | NR-Aromatase | 0.036 |
| NR-ER | 0.835 | NR-ER-LBD | 0.452 |
| NR-PPAR-gamma | 0.705 | SR-ARE | 0.694 |
| SR-ATAD5 | 0.662 | SR-HSE | 0.117 |
| SR-MMP | 0.582 | SR-p53 | 0.726 |
Similar covalent drugs
No similar covalent drugs found for this compound.