Compound information
- Natural Products
- ZC2158790
- Molecular Formula
- C17H18N2O3
- Molecular Weight
- 298.131742436 g/mol
- Structure
-
- IUPAC Name
- (4-acetamidophenyl) N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C17H18N2O3/c1-12-4-8-15(9-5-12)19(3)17(21)22-16-10-6-14(7-11-16)18-13(2)20/h4-11H,1-3H3,(H,18,20)
- InChI Key
- TYPGRVIVUHGTMB-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(OC(=O)N(C)c2ccc(C)cc2)cc1
- Source
- ZINC000000619646
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 2.777 |
| LogS | -3.946 | LogD | 2.799 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.353 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.908 | Caco-2 | -4.76 |
| MDCK | -4.757 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 90.459 |
| VD | 1.252 | Fu | 1.371 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.317 | CYP1A2 substrate | 0.735 |
| CYP2A6 substrate | 0.818 | CYP2B6 substrate | 0.581 |
| CYP2C19 inhibitor | 0.529 | CYP2C19 substrate | 0.908 |
| CYP2C8 substrate | 0.909 | CYP2C9 inhibitor | 0.279 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.283 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.562 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 0.944 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.555 | CL | 4.275 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.89 |
| Mutagenicity | 0.726 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.472 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.96 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.068 | Respiratory Toxicity | 0.046 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.931 | IGC50 | 4.095 |
| LC50FM | 4.902 | LC50DM | 5.518 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.482 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.78 | NR-Aromatase | 0.061 |
| NR-ER | 0.833 | NR-ER-LBD | 0.466 |
| NR-PPAR-gamma | 0.756 | SR-ARE | 0.834 |
| SR-ATAD5 | 0.706 | SR-HSE | 0.098 |
| SR-MMP | 0.621 | SR-p53 | 0.776 |
Similar covalent drugs
No similar covalent drugs found for this compound.