Compound information
- Natural Products
- ZC1331442
- Molecular Formula
- C9H7F3OS
- Molecular Weight
- 220.016970504 g/mol
- Structure
-
- IUPAC Name
- 3-methylsulfanyl-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C9H7F3OS/c1-14-8-3-6(5-13)2-7(4-8)9(10,11)12/h2-5H,1H3
- InChI Key
- KUDLXSWPJTYBOX-UHFFFAOYSA-N
- SMILES
- CSc1cc(C=O)cc(C(F)(F)F)c1
- Source
- ZINC000090413476
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.291 |
| LogS | -3.728 | LogD | 3.496 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.839 | Pgp substrate | 0.01 |
| HIA | 0.963 | F20 % | 0.968 |
| F30 % | 0.967 | Caco-2 | -4.828 |
| MDCK | -4.755 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.624 | PPB | 94.67 |
| VD | 2.259 | Fu | 1.601 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.846 | CYP2B6 substrate | 0.494 |
| CYP2C19 inhibitor | 0.809 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.383 | CYP2C9 inhibitor | 0.136 |
| CYP2C9 substrate | 0.154 | CYP2D6 inhibitor | 0.213 |
| CYP2D6 substrate | 0.255 | CYP2E1 substrate | 0.607 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.866 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.228 | CL | 10.408 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.841 | Skin Sensitization | 0.256 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.986 |
| Eye Irritation | 0.946 | Respiratory Toxicity | 0.725 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.759 | IGC50 | 4.24 |
| LC50FM | 5.084 | LC50DM | 6.577 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.251 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.009 | NR-Aromatase | 0.063 |
| NR-ER | 0.353 | NR-ER-LBD | 0.453 |
| NR-PPAR-gamma | 0.667 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.417 | SR-HSE | 0.059 |
| SR-MMP | 0.023 | SR-p53 | 0.497 |
Similar covalent drugs
No similar covalent drugs found for this compound.