Compound information
- Natural Products
- ZC739683
- Molecular Formula
- C11H14ClNO3
- Molecular Weight
- 243.066220988 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-(3,5-dimethoxyphenyl)propanamide
- InChI
- InChI=1S/C11H14ClNO3/c1-7(12)11(14)13-8-4-9(15-2)6-10(5-8)16-3/h4-7H,1-3H3,(H,13,14)/t7-/m0/s1
- InChI Key
- YKVARERADBTJAG-ZETCQYMHSA-N
- SMILES
- COc1cc(NC(=O)[C@H](C)Cl)cc(OC)c1
- Source
- ZINC000003379401
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 2.636 |
| LogS | -3.134 | LogD | 2.676 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.147 | Pgp substrate | 0.001 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.965 | Caco-2 | -4.691 |
| MDCK | -4.758 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.649 | PPB | 85.783 |
| VD | 1.251 | Fu | 0.875 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.509 | CYP2B6 substrate | 0.537 |
| CYP2C19 inhibitor | 0.66 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.665 |
| CYP2C9 substrate | 0.457 | CYP2D6 inhibitor | 0.416 |
| CYP2D6 substrate | 0.848 | CYP2E1 substrate | 0.437 |
| CYP3A4 inhibitor | 0.915 | CYP3A4 substrate | 0.778 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.807 | CL | 12.214 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.952 |
| Mutagenicity | 0.212 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.356 | Skin Sensitization | 0.133 |
| Carcinogenicity | 0.128 | Eye Corrosion | 0.18 |
| Eye Irritation | 0.823 | Respiratory Toxicity | 0.095 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.698 | IGC50 | 3.198 |
| LC50FM | 4.13 | LC50DM | 5.661 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.639 | NR-Aromatase | 0.184 |
| NR-ER | 0.438 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.191 | SR-ARE | 0.204 |
| SR-ATAD5 | 0.619 | SR-HSE | 0.084 |
| SR-MMP | 0.013 | SR-p53 | 0.399 |
Similar covalent drugs
No similar covalent drugs found for this compound.