Compound information
- Natural Products
- ZC783079
- Molecular Formula
- C12H16ClNO4
- Molecular Weight
- 273.076785672 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-(3,4,5-trimethoxyphenyl)propanamide
- InChI
- InChI=1S/C12H16ClNO4/c1-7(13)12(15)14-8-5-9(16-2)11(18-4)10(6-8)17-3/h5-7H,1-4H3,(H,14,15)/t7-/m1/s1
- InChI Key
- JCHCUMMWUNZOCI-SSDOTTSWSA-N
- SMILES
- COc1cc(NC(=O)[C@@H](C)Cl)cc(OC)c1OC
- Source
- ZINC000019478766
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.79 Å2 | LogP | 2.001 |
| LogS | -2.682 | LogD | 1.779 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.157 | Pgp substrate | 0.006 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.977 | Caco-2 | -4.568 |
| MDCK | -4.895 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.926 | PPB | 80.578 |
| VD | 0.878 | Fu | 0.556 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.642 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.523 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.16 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.173 |
| CYP2D6 substrate | 0.729 | CYP2E1 substrate | 0.866 |
| CYP3A4 inhibitor | 0.314 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.857 | CL | 7.51 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.221 |
| Mutagenicity | 0.124 | Rat Oral Acute Toxicity | 0.075 |
| FDAMDD | 0.061 | Skin Sensitization | 0.158 |
| Carcinogenicity | 0.122 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.729 | Respiratory Toxicity | 0.473 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.754 | IGC50 | 2.79 |
| LC50FM | 3.702 | LC50DM | 4.649 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.292 | NR-Aromatase | 0.663 |
| NR-ER | 0.188 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.494 |
| SR-ATAD5 | 0.481 | SR-HSE | 0.078 |
| SR-MMP | 0.039 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.