Compound information
- Natural Products
- ZC1916975
- Molecular Formula
- C18H19ClN2O3
- Molecular Weight
- 346.108420148 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-2-[(4-chlorophenyl)methylamino]-1-methyl-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C18H19ClN2O3/c1-13(17(22)20-11-14-7-9-16(19)10-8-14)21-18(23)24-12-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,22)(H,21,23)/t13-/m1/s1
- InChI Key
- YUXRMNVTIUXYRG-CYBMUJFWSA-N
- SMILES
- C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(Cl)cc1
- Source
- ZINC000008936839
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 3.258 |
| LogS | -4.133 | LogD | 3.613 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.582 | Pgp substrate | 0.028 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.625 | Caco-2 | -4.739 |
| MDCK | -4.767 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.273 | PPB | 94.479 |
| VD | 0.364 | Fu | 1.508 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.828 |
| CYP2A6 substrate | 0.423 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.991 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.902 | CYP2C9 inhibitor | 0.925 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.294 |
| CYP2D6 substrate | 0.787 | CYP2E1 substrate | 0.425 |
| CYP3A4 inhibitor | 0.754 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.442 | CL | 6.763 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.282 | Hepatotoxicity | 0.943 |
| Mutagenicity | 0.358 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.165 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.018 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.005 | IGC50 | 4.229 |
| LC50FM | 4.094 | LC50DM | 5.455 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.005 | NR-Aromatase | 0.034 |
| NR-ER | 0.225 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.197 | SR-ARE | 0.244 |
| SR-ATAD5 | 0.34 | SR-HSE | 0.085 |
| SR-MMP | 0.01 | SR-p53 | 0.015 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.