Compound information
- Natural Products
- ZC725922
- Molecular Formula
- C9H10ClNO
- Molecular Weight
- 183.04509162 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(p-tolyl)acetamide
- InChI
- InChI=1S/C9H10ClNO/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
- InChI Key
- CITIOELQTFSEGI-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCl)cc1
- Source
- ZINC000000137545
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 1.991 |
| LogS | -2.783 | LogD | 2.164 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.474 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.667 |
| MDCK | -4.467 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 78.594 |
| VD | 1.102 | Fu | 0.532 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.52 |
| CYP2C19 inhibitor | 0.724 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.246 |
| CYP2C9 substrate | 0.705 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.728 | CYP2E1 substrate | 0.863 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.828 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.552 | CL | 12.967 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.669 | Rat Oral Acute Toxicity | 0.812 |
| FDAMDD | 0.083 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.199 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.804 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.695 | IGC50 | 3.111 |
| LC50FM | 3.942 | LC50DM | 5.154 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.489 |
| NR-AhR | 0.865 | NR-Aromatase | 0.063 |
| NR-ER | 0.588 | NR-ER-LBD | 0.57 |
| NR-PPAR-gamma | 0.923 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.852 | SR-HSE | 0.877 |
| SR-MMP | 0.385 | SR-p53 | 0.912 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.