Compound information
- Natural Products
- ZC1662007
- Molecular Formula
- C19H15OP
- Molecular Weight
- 290.08605173 g/mol
- Structure
-
- IUPAC Name
- 4-diphenylphosphanylbenzaldehyde
- InChI
- InChI=1S/C19H15OP/c20-15-16-11-13-19(14-12-16)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H
- InChI Key
- YJVCVMLWZAITLS-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(P(c2ccccc2)c2ccccc2)cc1
- Source
- ZINC000097950131
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 5.232 |
| LogS | -4.451 | LogD | 3.63 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.998 |
| HIA | 0.976 | F20 % | 0.013 |
| F30 % | 0.004 | Caco-2 | -4.444 |
| MDCK | -4.446 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.616 | PPB | 93.516 |
| VD | 1.801 | Fu | 2.187 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.308 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.769 |
| CYP2C19 inhibitor | 0.607 | CYP2C19 substrate | 0.941 |
| CYP2C8 substrate | 0.942 | CYP2C9 inhibitor | 0.068 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.128 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.63 |
| CYP3A4 inhibitor | 0.209 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.058 | CL | 5.392 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.77 | Skin Sensitization | 0.05 |
| Carcinogenicity | 0.768 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.49 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.448 | IGC50 | 4.008 |
| LC50FM | 5.086 | LC50DM | 5.829 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.218 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.012 | NR-Aromatase | 0.143 |
| NR-ER | 0.748 | NR-ER-LBD | 0.619 |
| NR-PPAR-gamma | 0.558 | SR-ARE | 0.038 |
| SR-ATAD5 | 0.426 | SR-HSE | 0.33 |
| SR-MMP | 0.805 | SR-p53 | 0.509 |
Similar covalent drugs
No similar covalent drugs found for this compound.