Compound information
- Natural Products
- ZC1114313
- Molecular Formula
- C10H9BrF3NO
- Molecular Weight
- 294.981960668 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
- InChI
- InChI=1S/C10H9BrF3NO/c11-5-9(16)15-6-7-1-3-8(4-2-7)10(12,13)14/h1-4H,5-6H2,(H,15,16)
- InChI Key
- PMBLWFQYQPOXHG-UHFFFAOYSA-N
- SMILES
- O=C(CBr)NCc1ccc(C(F)(F)F)cc1
- Source
- ZINC000082511145
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.402 |
| LogS | -3.514 | LogD | 2.757 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.557 |
| HIA | 0.96 | F20 % | 0.985 |
| F30 % | 0.968 | Caco-2 | -4.452 |
| MDCK | -4.767 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 78.793 |
| VD | 3.381 | Fu | 1.114 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.555 |
| CYP2A6 substrate | 0.563 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.493 | CYP2C9 inhibitor | 0.144 |
| CYP2C9 substrate | 0.054 | CYP2D6 inhibitor | 0.128 |
| CYP2D6 substrate | 0.323 | CYP2E1 substrate | 0.217 |
| CYP3A4 inhibitor | 0.133 | CYP3A4 substrate | 0.892 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.218 | CL | 9.182 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.176 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.229 | Rat Oral Acute Toxicity | 0.584 |
| FDAMDD | 0.52 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.928 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.939 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.812 | IGC50 | 5.201 |
| LC50FM | 4.478 | LC50DM | 6.305 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.026 | NR-Aromatase | 0.041 |
| NR-ER | 0.254 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.462 | SR-ARE | 0.173 |
| SR-ATAD5 | 0.425 | SR-HSE | 0.162 |
| SR-MMP | 0.009 | SR-p53 | 0.275 |
Similar covalent drugs
No similar covalent drugs found for this compound.