Compound information
- Natural Products
- ZC2076077
- Molecular Formula
- C10H8Cl2F3NO
- Molecular Weight
- 284.993503896 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H8Cl2F3NO/c1-5(11)9(17)16-8-4-6(10(13,14)15)2-3-7(8)12/h2-5H,1H3,(H,16,17)/t5-/m1/s1
- InChI Key
- GVZJPYFBHFOGLJ-RXMQYKEDSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
- Source
- ZINC000003281087
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.772 |
| LogS | -4.427 | LogD | 3.681 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.144 | Pgp substrate | 0.007 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.975 | Caco-2 | -4.722 |
| MDCK | -4.662 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.237 | PPB | 90.885 |
| VD | 5.263 | Fu | 1.68 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.654 |
| CYP2A6 substrate | 0.816 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.933 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.703 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.651 |
| CYP2D6 substrate | 0.477 | CYP2E1 substrate | 0.939 |
| CYP3A4 inhibitor | 0.428 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.144 | CL | 11.384 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.79 |
| Mutagenicity | 0.754 | Rat Oral Acute Toxicity | 0.32 |
| FDAMDD | 0.492 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.064 |
| Eye Irritation | 0.076 | Respiratory Toxicity | 0.788 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.761 | IGC50 | 4.071 |
| LC50FM | 5.066 | LC50DM | 6.896 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.384 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.397 | NR-Aromatase | 0.182 |
| NR-ER | 0.322 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.722 | SR-ARE | 0.305 |
| SR-ATAD5 | 0.446 | SR-HSE | 0.068 |
| SR-MMP | 0.042 | SR-p53 | 0.772 |
Similar covalent drugs
No similar covalent drugs found for this compound.