Compound information
- Natural Products
- ZC2076033
- Molecular Formula
- C10H8Cl2F3NO
- Molecular Weight
- 284.993503896 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- GVZJPYFBHFOGLJ-YFKPBYRVSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
- Source
- ZINC000003281086
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 | 3.763 |
| LogS | -4.511 | LogD | 3.675 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.243 | Pgp substrate | 0.003 |
| HIA | 0.968 | F20 % | 0.984 |
| F30 % | 0.972 | Caco-2 | -4.701 |
| MDCK | -4.672 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 90.856 |
| VD | 6.611 | Fu | 1.708 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.611 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.593 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.633 | CYP2C9 inhibitor | 0.464 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.707 | CYP2E1 substrate | 0.564 |
| CYP3A4 inhibitor | 0.13 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.154 | CL | 11.78 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.77 | Rat Oral Acute Toxicity | 0.368 |
| FDAMDD | 0.411 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.144 |
| Eye Irritation | 0.044 | Respiratory Toxicity | 0.828 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.466 | IGC50 | 4.035 |
| LC50FM | 5.094 | LC50DM | 7.274 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.392 | NR-AR-LBD | 0.313 |
| NR-AhR | 0.688 | NR-Aromatase | 0.198 |
| NR-ER | 0.393 | NR-ER-LBD | 0.51 |
| NR-PPAR-gamma | 0.796 | SR-ARE | 0.273 |
| SR-ATAD5 | 0.453 | SR-HSE | 0.227 |
| SR-MMP | 0.149 | SR-p53 | 0.828 |
Similar covalent drugs
No similar covalent drugs found for this compound.