Compound information
- Natural Products
- ZC2177433
- Molecular Formula
- C19H22N2O3
- Molecular Weight
- 326.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-2-(3,4-dimethylanilino)-1-methyl-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C19H22N2O3/c1-13-9-10-17(11-14(13)2)21-18(22)15(3)20-19(23)24-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,23)(H,21,22)/t15-/m1/s1
- InChI Key
- LXAIEZHRLGCNBL-OAHLLOKOSA-N
- SMILES
- Cc1ccc(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc1C
- Source
- ZINC000000051235
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 | 3.666 |
| LogS | -4.441 | LogD | 3.824 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.184 | Pgp substrate | 0.042 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.825 | Caco-2 | -4.995 |
| MDCK | -4.62 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.934 | PPB | 99.241 |
| VD | 0.422 | Fu | 1.722 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.859 |
| CYP2A6 substrate | 0.782 | CYP2B6 substrate | 0.733 |
| CYP2C19 inhibitor | 0.979 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.923 | CYP2C9 inhibitor | 0.776 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.876 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.9 |
| CYP3A4 inhibitor | 0.699 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.463 | CL | 6.83 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.888 |
| Mutagenicity | 0.9 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.409 | Skin Sensitization | 0.734 |
| Carcinogenicity | 0.097 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.008 | IGC50 | 4.193 |
| LC50FM | 4.313 | LC50DM | 6.656 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.444 | NR-Aromatase | 0.05 |
| NR-ER | 0.446 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.289 | SR-ARE | 0.487 |
| SR-ATAD5 | 0.514 | SR-HSE | 0.074 |
| SR-MMP | 0.054 | SR-p53 | 0.047 |
Similar covalent drugs
No similar covalent drugs found for this compound.