Compound information
- Natural Products
- ZC1147659
- Molecular Formula
- C9H9ClINO
- Molecular Weight
- 308.941739588 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-iodo-4-methyl-phenyl)acetamide
- InChI
- InChI=1S/C9H9ClINO/c1-6-2-3-7(4-8(6)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
- InChI Key
- YKWLFHKFGPRNAC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCl)cc1I
- Source
- ZINC000012504995
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.289 |
| LogS | -3.851 | LogD | 3.026 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.749 | Pgp substrate | 0.004 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.665 |
| MDCK | -4.444 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 96.101 |
| VD | 1.046 | Fu | 1.047 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.872 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.649 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.281 |
| CYP2C9 substrate | 0.898 | CYP2D6 inhibitor | 0.639 |
| CYP2D6 substrate | 0.707 | CYP2E1 substrate | 0.972 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.558 | CL | 7.556 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.547 | Rat Oral Acute Toxicity | 0.327 |
| FDAMDD | 0.164 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.695 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.208 | IGC50 | 4.14 |
| LC50FM | 4.432 | LC50DM | 5.431 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.253 | NR-AR-LBD | 0.528 |
| NR-AhR | 0.918 | NR-Aromatase | 0.138 |
| NR-ER | 0.627 | NR-ER-LBD | 0.615 |
| NR-PPAR-gamma | 0.934 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.85 | SR-HSE | 0.902 |
| SR-MMP | 0.534 | SR-p53 | 0.928 |
Similar covalent drugs
No similar covalent drugs found for this compound.