Compound information
- Natural Products
- ZC735811
- Molecular Formula
- C8H4F3NO3
- Molecular Weight
- 219.014327648 g/mol
- Structure
-
- IUPAC Name
- 3-nitro-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H4F3NO3/c9-8(10,11)6-1-5(4-13)2-7(3-6)12(14)15/h1-4H
- InChI Key
- URVBLBRJDUDNKP-UHFFFAOYSA-N
- SMILES
- O=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
- Source
- ZINC000090668840
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.21 Å2 | LogP | 2.509 |
| LogS | -3.142 | LogD | 2.556 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.095 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.967 |
| F30 % | 0.971 | Caco-2 | -4.704 |
| MDCK | -4.712 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.061 | PPB | 82.242 |
| VD | 1.579 | Fu | 0.914 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.495 |
| CYP2C19 inhibitor | 0.809 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.451 | CYP2C9 inhibitor | 0.898 |
| CYP2C9 substrate | 0.428 | CYP2D6 inhibitor | 0.388 |
| CYP2D6 substrate | 0.259 | CYP2E1 substrate | 0.199 |
| CYP3A4 inhibitor | 0.587 | CYP3A4 substrate | 0.787 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.198 | CL | 8.908 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.057 | Rat Oral Acute Toxicity | 0.217 |
| FDAMDD | 0.522 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.079 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.455 | IGC50 | 3.861 |
| LC50FM | 4.851 | LC50DM | 4.926 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.325 | NR-AR-LBD | 0.335 |
| NR-AhR | 0.005 | NR-Aromatase | 0.066 |
| NR-ER | 0.323 | NR-ER-LBD | 0.485 |
| NR-PPAR-gamma | 0.551 | SR-ARE | 0.362 |
| SR-ATAD5 | 0.424 | SR-HSE | 0.058 |
| SR-MMP | 0.21 | SR-p53 | 0.713 |
Similar covalent drugs
No similar covalent drugs found for this compound.