Compound information
- Natural Products
- ZC120333
- Molecular Formula
- C13H15NO6
- Molecular Weight
- 281.0899372 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-(benzyloxycarbonylamino)-3-ethoxy-3-oxo-propanoic acid
- InChI
- InChI=1S/C13H15NO6/c1-2-19-12(17)10(11(15)16)14-13(18)20-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,18)(H,15,16)/t10-/m1/s1
- InChI Key
- FIRCAPNAXXIWRP-SNVBAGLBSA-N
- SMILES
- CCOC(=O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
- Source
- ZINC000001642985
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 101.93 Å2 | LogP | 1.465 |
| LogS | -1.771 | LogD | 0.056 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.002 |
| HIA | 0.951 | F20 % | 0.287 |
| F30 % | 0.002 | Caco-2 | -5.185 |
| MDCK | -5.125 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.803 | PPB | 42.889 |
| VD | 0.23 | Fu | 0.426 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.487 |
| CYP2A6 substrate | 0.273 | CYP2B6 substrate | 0.377 |
| CYP2C19 inhibitor | 0.118 | CYP2C19 substrate | 0.6 |
| CYP2C8 substrate | 0.522 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.229 | CYP2E1 substrate | 0.31 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.166 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.928 | CL | 2.424 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.159 |
| Mutagenicity | 0.08 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.02 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.14 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.04 | IGC50 | 2.204 |
| LC50FM | 3.619 | LC50DM | 4.165 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.491 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.003 | NR-Aromatase | 0.025 |
| NR-ER | 0.382 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.38 | SR-ARE | 0.052 |
| SR-ATAD5 | 0.262 | SR-HSE | 0.054 |
| SR-MMP | 0.009 | SR-p53 | 0.031 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.