Compound information
- Natural Products
- ZC2091971
- Molecular Formula
- C20H16O2
- Molecular Weight
- 288.115029752 g/mol
- Structure
-
- IUPAC Name
- 4-[hydroxy(diphenyl)methyl]benzaldehyde
- InChI
- InChI=1S/C20H16O2/c21-15-16-11-13-19(14-12-16)20(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,22H
- InChI Key
- SMVFLFVQDXKQHR-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1
- Source
- ZINC000071788737
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 22 | Ring Count | 3 |
Heteroatom Count | 2 | Rotatable Bond Count | 4 |
Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 37.3 Å2 | LogP | 3.51 |
LogS | -4.073 | LogD | 3.352 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.289 | Pgp substrate | 0.002 |
HIA | 0.978 | F20 % | 0.002 |
F30 % | 0.11 | Caco-2 | -4.671 |
MDCK | -4.445 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.231 | PPB | 90.345 |
VD | 1.413 | Fu | 2.053 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.673 |
CYP2A6 substrate | 0.639 | CYP2B6 substrate | 0.808 |
CYP2C19 inhibitor | 0.27 | CYP2C19 substrate | 0.933 |
CYP2C8 substrate | 0.936 | CYP2C9 inhibitor | 0.348 |
CYP2C9 substrate | 0.477 | CYP2D6 inhibitor | 0.448 |
CYP2D6 substrate | 0.868 | CYP2E1 substrate | 0.389 |
CYP3A4 inhibitor | 0.122 | CYP3A4 substrate | 0.971 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.041 | CL | 5.249 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.095 | Hepatotoxicity | 0.953 |
Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.008 |
FDAMDD | 0.603 | Skin Sensitization | 0.964 |
Carcinogenicity | 0.339 | Eye Corrosion | 0.003 |
Eye Irritation | 0.989 | Respiratory Toxicity | 0.128 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 1.46 | IGC50 | 4.246 |
LC50FM | 4.912 | LC50DM | 4.945 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.298 | NR-AR-LBD | 0.24 |
NR-AhR | 0.276 | NR-Aromatase | 0.246 |
NR-ER | 0.714 | NR-ER-LBD | 0.659 |
NR-PPAR-gamma | 0.705 | SR-ARE | 0.142 |
SR-ATAD5 | 0.588 | SR-HSE | 0.204 |
SR-MMP | 0.881 | SR-p53 | 0.848 |
Similar covalent drugs
No similar covalent drugs found for this compound.