Compound information
- Natural Products
- ZC2076052
- Molecular Formula
- C9H8Cl3NO
- Molecular Weight
- 250.967146916 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-(3,5-dichlorophenyl)propanamide
- InChI
- InChI=1S/C9H8Cl3NO/c1-5(10)9(14)13-8-3-6(11)2-7(12)4-8/h2-5H,1H3,(H,13,14)/t5-/m1/s1
- InChI Key
- DGGNMLQKEHSWQV-RXMQYKEDSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1cc(Cl)cc(Cl)c1
- Source
- ZINC000003281058
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.882 |
| LogS | -4.091 | LogD | 3.294 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.819 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.98 | Caco-2 | -4.6 |
| MDCK | -4.614 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 94.142 |
| VD | 1.613 | Fu | 1.704 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.798 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.368 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.384 |
| CYP2D6 substrate | 0.344 | CYP2E1 substrate | 0.282 |
| CYP3A4 inhibitor | 0.71 | CYP3A4 substrate | 0.872 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.49 | CL | 8.658 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.326 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.186 | Skin Sensitization | 0.913 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.451 |
| Eye Irritation | 0.83 | Respiratory Toxicity | 0.208 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.058 | IGC50 | 4.431 |
| LC50FM | 4.864 | LC50DM | 5.073 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.156 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.448 | NR-Aromatase | 0.181 |
| NR-ER | 0.264 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.409 | SR-ARE | 0.306 |
| SR-ATAD5 | 0.452 | SR-HSE | 0.063 |
| SR-MMP | 0.117 | SR-p53 | 0.236 |
Similar covalent drugs
No similar covalent drugs found for this compound.