Compound information
- Natural Products
- ZC2190618
- Molecular Formula
- C19H22N2O3
- Molecular Weight
- 326.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-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-/m1/s1
- InChI Key
- KOOIFKBUBWQONA-OAHLLOKOSA-N
- SMILES
- Cc1cccc(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)c1C
- Source
- ZINC000014171658
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 | 3.282 |
| LogS | -3.955 | LogD | 3.541 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.005 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.845 | Caco-2 | -4.882 |
| MDCK | -4.606 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.933 | PPB | 97.684 |
| VD | 0.437 | Fu | 1.77 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.841 |
| CYP2A6 substrate | 0.738 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.907 | CYP2C9 inhibitor | 0.744 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.457 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.79 |
| CYP3A4 inhibitor | 0.582 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.625 | CL | 6.652 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.725 |
| Mutagenicity | 0.73 | Rat Oral Acute Toxicity | 0.108 |
| FDAMDD | 0.208 | Skin Sensitization | 0.717 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.133 | IGC50 | 3.982 |
| LC50FM | 4.293 | LC50DM | 5.912 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.194 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.291 | NR-Aromatase | 0.054 |
| NR-ER | 0.344 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.295 | SR-ARE | 0.427 |
| SR-ATAD5 | 0.397 | SR-HSE | 0.081 |
| SR-MMP | 0.015 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.