Compound information
- Natural Products
- ZC1758710
- Molecular Formula
- C8H4F3IO
- Molecular Weight
- 299.925897408 g/mol
- Structure
-
- IUPAC Name
- 3-iodo-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H4F3IO/c9-8(10,11)6-1-5(4-13)2-7(12)3-6/h1-4H
- InChI Key
- RSMQAIQRWGFACA-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(I)cc(C(F)(F)F)c1
- Source
- ZINC000071624110
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.757 |
| LogS | -3.894 | LogD | 3.199 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.273 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.98 |
| F30 % | 0.976 | Caco-2 | -4.54 |
| MDCK | -4.73 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.858 | PPB | 98.608 |
| VD | 1.87 | Fu | 1.203 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.84 | CYP2B6 substrate | 0.447 |
| CYP2C19 inhibitor | 0.477 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.439 | CYP2C9 inhibitor | 0.316 |
| CYP2C9 substrate | 0.087 | CYP2D6 inhibitor | 0.345 |
| CYP2D6 substrate | 0.258 | CYP2E1 substrate | 0.36 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.843 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.191 | CL | 8.059 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.793 | Skin Sensitization | 0.895 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.555 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.814 | IGC50 | 4.501 |
| LC50FM | 4.962 | LC50DM | 6.646 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.227 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.007 | NR-Aromatase | 0.053 |
| NR-ER | 0.337 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.765 | SR-ARE | 0.038 |
| SR-ATAD5 | 0.434 | SR-HSE | 0.047 |
| SR-MMP | 0.012 | SR-p53 | 0.641 |
Similar covalent drugs
No similar covalent drugs found for this compound.