Compound information
- Natural Products
- ZC727835
- Molecular Formula
- C8H5F3O2
- Molecular Weight
- 190.02416406 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H5F3O2/c9-8(10,11)6-3-5(4-12)1-2-7(6)13/h1-4,13H
- InChI Key
- ZLMUFCNWTPSOSN-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(C(F)(F)F)c1
- Source
- ZINC000002572875
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 | 2 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 37.3 Å2 | LogP | 2.074 |
LogS | -2.536 | LogD | 2.249 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.043 | Pgp substrate | 0.003 |
HIA | 0.962 | F20 % | 0.99 |
F30 % | 0.975 | Caco-2 | -4.771 |
MDCK | -4.689 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.618 | PPB | 83.657 |
VD | 3.41 | Fu | 1.16 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.56 |
CYP2A6 substrate | 0.907 | CYP2B6 substrate | 0.68 |
CYP2C19 inhibitor | 0.478 | CYP2C19 substrate | 0.779 |
CYP2C8 substrate | 0.568 | CYP2C9 inhibitor | 0.12 |
CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.031 |
CYP2D6 substrate | 0.611 | CYP2E1 substrate | 0.935 |
CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.402 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.657 | CL | 14.5 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.007 | Hepatotoxicity | 0.613 |
Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.231 |
FDAMDD | 0.818 | Skin Sensitization | 0.025 |
Carcinogenicity | 0.332 | Eye Corrosion | 1.0 |
Eye Irritation | 0.957 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.336 | IGC50 | 3.877 |
LC50FM | 4.384 | LC50DM | 5.94 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.232 | NR-AR-LBD | 0.279 |
NR-AhR | 0.01 | NR-Aromatase | 0.047 |
NR-ER | 0.487 | NR-ER-LBD | 0.582 |
NR-PPAR-gamma | 0.768 | SR-ARE | 0.187 |
SR-ATAD5 | 0.452 | SR-HSE | 0.113 |
SR-MMP | 0.825 | SR-p53 | 0.733 |
Similar covalent drugs
No similar covalent drugs found for this compound.