Compound information
- Natural Products
- ZC1773012
- Molecular Formula
- C19H22N2O4
- Molecular Weight
- 342.157957184 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-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-/m1/s1
- InChI Key
- PZLXYNLCMCCEMK-OAHLLOKOSA-N
- SMILES
- C[C@H](CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
- Source
- ZINC001875257500
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 | 3.293 |
| LogS | -3.747 | LogD | 3.695 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.083 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.022 | Caco-2 | -4.602 |
| MDCK | -4.853 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.309 | PPB | 87.11 |
| VD | 0.756 | Fu | 1.202 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.609 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.98 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.854 | CYP2C9 inhibitor | 0.977 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.34 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.608 |
| CYP3A4 inhibitor | 0.874 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.635 | CL | 3.737 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.251 | Hepatotoxicity | 0.855 |
| Mutagenicity | 0.469 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.687 | Skin Sensitization | 0.535 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.09 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.318 | IGC50 | 3.907 |
| LC50FM | 4.185 | LC50DM | 6.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.111 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.002 | NR-Aromatase | 0.026 |
| NR-ER | 0.345 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.146 |
| SR-ATAD5 | 0.434 | SR-HSE | 0.094 |
| SR-MMP | 0.015 | SR-p53 | 0.013 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.