Compound information
- Natural Products
- ZC298414
- Molecular Formula
- C13H14ClNO5
- Molecular Weight
- 299.056050228 g/mol
- Structure
-
- IUPAC Name
- dimethyl 5-[[(2R)-2-chloropropanoyl]amino]benzene-1,3-dicarboxylate
- InChI
- InChI=1S/C13H14ClNO5/c1-7(14)11(16)15-10-5-8(12(17)19-2)4-9(6-10)13(18)20-3/h4-7H,1-3H3,(H,15,16)/t7-/m1/s1
- InChI Key
- YGPCOBCATAOLDP-SSDOTTSWSA-N
- SMILES
- COC(=O)c1cc(NC(=O)[C@@H](C)Cl)cc(C(=O)OC)c1
- Source
- ZINC000019737266
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 81.7 Å2 | LogP | 2.86 |
| LogS | -3.563 | LogD | 3.28 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.187 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.953 |
| F30 % | 0.134 | Caco-2 | -4.835 |
| MDCK | -4.952 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.917 | PPB | 81.405 |
| VD | 0.917 | Fu | 0.838 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.56 |
| CYP2A6 substrate | 0.591 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.512 | CYP2C9 inhibitor | 0.523 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.356 |
| CYP2D6 substrate | 0.315 | CYP2E1 substrate | 0.696 |
| CYP3A4 inhibitor | 0.641 | CYP3A4 substrate | 0.526 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.906 | CL | 8.889 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.038 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.186 | Skin Sensitization | 0.126 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.533 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.058 | IGC50 | 3.483 |
| LC50FM | 4.676 | LC50DM | 3.555 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.39 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.478 | NR-Aromatase | 0.07 |
| NR-ER | 0.525 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.309 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.644 | SR-HSE | 0.135 |
| SR-MMP | 0.01 | SR-p53 | 0.11 |
Similar covalent drugs
No similar covalent drugs found for this compound.