Compound information
- Natural Products
- ZC738847
- Molecular Formula
- C9H7Cl2NO3
- Molecular Weight
- 246.980298444 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-5-[(2-chloroacetyl)amino]benzoic acid
- InChI
- InChI=1S/C9H7Cl2NO3/c10-4-8(13)12-5-1-2-7(11)6(3-5)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
- InChI Key
- AMMJNLFFBNGTJU-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Cl)c(C(=O)O)c1
- Source
- ZINC000006453365
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.4 Å2 | LogP | 2.061 |
| LogS | -2.57 | LogD | 1.106 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.009 |
| HIA | 0.96 | F20 % | 0.972 |
| F30 % | 0.84 | Caco-2 | -5.489 |
| MDCK | -5.655 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.905 | PPB | 88.886 |
| VD | 0.559 | Fu | 0.683 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.641 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.016 | CYP2C19 substrate | 0.513 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.04 |
| CYP2C9 substrate | 0.503 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.102 | CYP2E1 substrate | 0.52 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.406 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.769 | CL | 2.329 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.347 | Hepatotoxicity | 0.737 |
| Mutagenicity | 0.199 | Rat Oral Acute Toxicity | 0.119 |
| FDAMDD | 0.04 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.566 |
| Eye Irritation | 0.813 | Respiratory Toxicity | 0.922 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.576 | IGC50 | 2.246 |
| LC50FM | 3.462 | LC50DM | 4.027 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.372 | NR-AR-LBD | 0.569 |
| NR-AhR | 0.777 | NR-Aromatase | 0.047 |
| NR-ER | 0.438 | NR-ER-LBD | 0.587 |
| NR-PPAR-gamma | 0.927 | SR-ARE | 0.974 |
| SR-ATAD5 | 0.869 | SR-HSE | 0.858 |
| SR-MMP | 0.059 | SR-p53 | 0.812 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.