Compound information
- Natural Products
- ZC1421816
- Molecular Formula
- C19H20N2O5
- Molecular Weight
- 356.13722174 g/mol
- Structure
-
- IUPAC Name
- methyl 3-[[(2R)-2-(benzyloxycarbonylamino)propanoyl]amino]benzoate
- InChI
- InChI=1S/C19H20N2O5/c1-13(20-19(24)26-12-14-7-4-3-5-8-14)17(22)21-16-10-6-9-15(11-16)18(23)25-2/h3-11,13H,12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m1/s1
- InChI Key
- VQUUZFWCOSOMNA-CYBMUJFWSA-N
- SMILES
- COC(=O)c1cccc(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)c1
- Source
- ZINC000009950767
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.73 Å2 | LogP | 2.958 |
| LogS | -3.679 | LogD | 3.524 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.207 | Pgp substrate | 0.009 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.175 | Caco-2 | -5.047 |
| MDCK | -4.807 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.772 | PPB | 84.531 |
| VD | 0.539 | Fu | 1.715 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.76 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.843 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.552 |
| CYP2D6 substrate | 0.902 | CYP2E1 substrate | 0.525 |
| CYP3A4 inhibitor | 0.376 | CYP3A4 substrate | 0.943 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.816 | CL | 7.379 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.535 |
| Mutagenicity | 0.143 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.414 | Skin Sensitization | 0.139 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.092 | IGC50 | 4.175 |
| LC50FM | 4.384 | LC50DM | 5.371 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.182 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.116 | NR-Aromatase | 0.028 |
| NR-ER | 0.548 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.302 | SR-ARE | 0.133 |
| SR-ATAD5 | 0.614 | SR-HSE | 0.089 |
| SR-MMP | 0.031 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.