Compound information
- Natural Products
- ZC2178679
- Molecular Formula
- C19H22N2O3
- Molecular Weight
- 326.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-2-(2,3-dimethylanilino)-1-methyl-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C19H22N2O3/c1-13-8-7-11-17(14(13)2)21-18(22)15(3)20-19(23)24-12-16-9-5-4-6-10-16/h4-11,15H,12H2,1-3H3,(H,20,23)(H,21,22)/t15-/m0/s1
- InChI Key
- KOOIFKBUBWQONA-HNNXBMFYSA-N
- SMILES
- Cc1cccc(NC(=O)[C@H](C)NC(=O)OCc2ccccc2)c1C
- Source
- ZINC000014171660
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 3.294 |
| LogS | -4.082 | LogD | 3.516 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.882 | Caco-2 | -4.897 |
| MDCK | -4.481 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.236 | PPB | 100.08 |
| VD | 0.466 | Fu | 1.859 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.928 | CYP1A2 substrate | 0.822 |
| CYP2A6 substrate | 0.796 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.948 | CYP2C19 substrate | 0.973 |
| CYP2C8 substrate | 0.929 | CYP2C9 inhibitor | 0.41 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.587 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.281 |
| CYP3A4 inhibitor | 0.119 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.619 | CL | 7.453 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.727 |
| Mutagenicity | 0.779 | Rat Oral Acute Toxicity | 0.074 |
| FDAMDD | 0.235 | Skin Sensitization | 0.251 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.974 | IGC50 | 4.018 |
| LC50FM | 4.12 | LC50DM | 6.263 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.472 | NR-Aromatase | 0.073 |
| NR-ER | 0.47 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.371 | SR-ARE | 0.372 |
| SR-ATAD5 | 0.54 | SR-HSE | 0.118 |
| SR-MMP | 0.022 | SR-p53 | 0.053 |
Similar covalent drugs
No similar covalent drugs found for this compound.