Compound information
- Natural Products
- ZC2353998
- Molecular Formula
- C11H8ClF6NO
- Molecular Weight
- 319.019860876 g/mol
- Structure
-
- IUPAC Name
- (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-propanamide
- InChI
- InChI=1S/C11H8ClF6NO/c1-5(12)9(20)19-8-3-6(10(13,14)15)2-7(4-8)11(16,17)18/h2-5H,1H3,(H,19,20)/t5-/m1/s1
- InChI Key
- CTMSTGZMZGUIBJ-RXMQYKEDSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000002543515
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 4.03 |
| LogS | -5.114 | LogD | 4.022 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.275 | Pgp substrate | 0.042 |
| HIA | 0.978 | F20 % | 0.972 |
| F30 % | 0.963 | Caco-2 | -4.816 |
| MDCK | -4.84 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.063 | PPB | 96.035 |
| VD | 3.966 | Fu | 2.028 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.585 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.276 |
| CYP2C19 inhibitor | 0.674 | CYP2C19 substrate | 0.597 |
| CYP2C8 substrate | 0.243 | CYP2C9 inhibitor | 0.51 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.694 |
| CYP2D6 substrate | 0.09 | CYP2E1 substrate | 0.488 |
| CYP3A4 inhibitor | 0.752 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.061 | CL | 12.433 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.396 | Rat Oral Acute Toxicity | 0.308 |
| FDAMDD | 0.777 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.076 |
| Eye Irritation | 0.427 | Respiratory Toxicity | 0.562 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.238 | IGC50 | 3.862 |
| LC50FM | 5.184 | LC50DM | 7.748 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.338 |
| NR-AhR | 0.321 | NR-Aromatase | 0.213 |
| NR-ER | 0.361 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.808 | SR-ARE | 0.314 |
| SR-ATAD5 | 0.374 | SR-HSE | 0.067 |
| SR-MMP | 0.665 | SR-p53 | 0.763 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.