Compound information
- Natural Products
- ZC833137
- Molecular Formula
- C15H22N2O3
- Molecular Weight
- 278.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-2-(tert-butylamino)-1-methyl-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C15H22N2O3/c1-11(13(18)17-15(2,3)4)16-14(19)20-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,19)(H,17,18)/t11-/m1/s1
- InChI Key
- YPUQFTVEQMBYMB-LLVKDONJSA-N
- SMILES
- C[C@@H](NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
- Source
- ZINC000095218032
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 2.308 |
| LogS | -3.078 | LogD | 2.987 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.129 | Pgp substrate | 0.017 |
| HIA | 0.966 | F20 % | 0.996 |
| F30 % | 0.961 | Caco-2 | -4.619 |
| MDCK | -4.807 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.738 | PPB | 83.246 |
| VD | 1.337 | Fu | 0.7 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.242 | CYP1A2 substrate | 0.48 |
| CYP2A6 substrate | 0.42 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.731 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.604 | CYP2C9 inhibitor | 0.115 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.773 | CYP2E1 substrate | 0.753 |
| CYP3A4 inhibitor | 0.093 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.744 | CL | 5.146 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.099 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.044 |
| FDAMDD | 0.241 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.033 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.263 | IGC50 | 2.714 |
| LC50FM | 3.538 | LC50DM | 5.028 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.071 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.005 | NR-Aromatase | 0.03 |
| NR-ER | 0.265 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.162 | SR-ARE | 0.092 |
| SR-ATAD5 | 0.283 | SR-HSE | 0.067 |
| SR-MMP | 0.008 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.