Compound information
- Natural Products
- ZC1785563
- Molecular Formula
- C19H22N2O4
- Molecular Weight
- 342.157957184 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-2-(benzyloxycarbonylamino)-1-methyl-ethyl]carbamate
- InChI
- InChI=1S/C19H22N2O4/c1-15(21-19(23)25-14-17-10-6-3-7-11-17)12-20-18(22)24-13-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
- InChI Key
- PZLXYNLCMCCEMK-HNNXBMFYSA-N
- SMILES
- C[C@@H](CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
- Source
- ZINC001875257499
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.66 Å2 | LogP | 3.193 |
| LogS | -4.034 | LogD | 3.673 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.077 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.014 | Caco-2 | -4.472 |
| MDCK | -4.649 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.275 | PPB | 89.816 |
| VD | 0.718 | Fu | 1.176 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.822 |
| CYP2A6 substrate | 0.597 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.882 | CYP2C19 substrate | 0.915 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.344 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.737 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.299 |
| CYP3A4 inhibitor | 0.813 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.658 | CL | 4.112 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.188 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.333 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.624 | Skin Sensitization | 0.37 |
| Carcinogenicity | 0.091 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.066 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.514 | IGC50 | 4.028 |
| LC50FM | 4.104 | LC50DM | 5.791 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.002 | NR-Aromatase | 0.026 |
| NR-ER | 0.362 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.21 | SR-ARE | 0.406 |
| SR-ATAD5 | 0.459 | SR-HSE | 0.088 |
| SR-MMP | 0.009 | SR-p53 | 0.015 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.