Compound information
- Natural Products
- ZC781207
- Molecular Formula
- C12H16ClNO4
- Molecular Weight
- 273.076785672 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- JCHCUMMWUNZOCI-ZETCQYMHSA-N
- SMILES
- COc1cc(NC(=O)[C@H](C)Cl)cc(OC)c1OC
- Source
- ZINC000019478768
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 | 1.954 |
| LogS | -2.93 | LogD | 2.024 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.273 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.714 |
| MDCK | -5.146 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.635 | PPB | 75.182 |
| VD | 0.884 | Fu | 0.632 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.927 | CYP1A2 substrate | 0.76 |
| CYP2A6 substrate | 0.677 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.362 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.335 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.129 |
| CYP2D6 substrate | 0.886 | CYP2E1 substrate | 0.768 |
| CYP3A4 inhibitor | 0.221 | CYP3A4 substrate | 0.953 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.865 | CL | 8.116 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.497 |
| Mutagenicity | 0.121 | Rat Oral Acute Toxicity | 0.107 |
| FDAMDD | 0.052 | Skin Sensitization | 0.06 |
| Carcinogenicity | 0.229 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.635 | Respiratory Toxicity | 0.72 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.812 | IGC50 | 2.828 |
| LC50FM | 3.737 | LC50DM | 5.831 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.334 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.594 | NR-Aromatase | 0.721 |
| NR-ER | 0.196 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.183 | SR-ARE | 0.434 |
| SR-ATAD5 | 0.58 | SR-HSE | 0.098 |
| SR-MMP | 0.12 | SR-p53 | 0.3 |
Similar covalent drugs
No similar covalent drugs found for this compound.