Compound information
- Natural Products
- NACP88812
- Molecular Formula
- C10H12ClNO
- Molecular Weight
- 197.060741684 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3,5-dimethylphenyl)acetamide
- InChI
- InChI=1S/C10H12ClNO/c1-7-3-8(2)5-9(4-7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
- InChI Key
- NKVVUXPLDKVXSM-UHFFFAOYSA-N
- SMILES
- O=C(NC=1C=C(C=C(C1)C)C)CCl
- CAS
- 174700-38-0
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Anilides
- Source
- CNP0117488
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.642 |
| LogS | -2.954 | LogD | 2.765 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.003 |
| HIA | 0.969 | F20 % | 0.976 |
| F30 % | 0.966 | Caco-2 | -4.771 |
| MDCK | -5.475 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 94.963 |
| VD | 1.48 | Fu | 0.895 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.642 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.918 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.697 | CYP2C9 inhibitor | 0.455 |
| CYP2C9 substrate | 0.435 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.409 | CYP2E1 substrate | 0.398 |
| CYP3A4 inhibitor | 0.696 | CYP3A4 substrate | 0.82 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.678 | CL | 11.98 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.421 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.391 | Rat Oral Acute Toxicity | 0.289 |
| FDAMDD | 0.205 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.052 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.345 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.773 | IGC50 | 3.041 |
| LC50FM | 4.227 | LC50DM | 5.23 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.374 |
| NR-AhR | 0.695 | NR-Aromatase | 0.053 |
| NR-ER | 0.376 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.912 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.838 | SR-HSE | 0.863 |
| SR-MMP | 0.096 | SR-p53 | 0.877 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.