Compound information
- Natural Products
- NACP55197
- Molecular Formula
- C13H10O
- Molecular Weight
- 182.07316494 g/mol
- Structure
-
- IUPAC Name
- 4-phenylbenzaldehyde
- InChI
- InChI=1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H
- InChI Key
- ISDBWOPVZKNQDW-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC(=CC1)C=2C=CC=CC2
- CAS
- 3218-36-8
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Biphenyls and derivatives
- Source
- CNP0081471
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.388 |
| LogS | -3.855 | LogD | 3.291 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.896 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.951 | Caco-2 | -4.381 |
| MDCK | -4.532 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.11 | PPB | 74.512 |
| VD | 1.314 | Fu | 1.244 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.753 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.641 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.827 |
| CYP2C9 substrate | 0.055 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.557 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.651 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.251 | CL | 9.117 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.099 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.214 | Skin Sensitization | 0.045 |
| Carcinogenicity | 0.946 | Eye Corrosion | 0.141 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.15 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.748 | IGC50 | 4.11 |
| LC50FM | 5.135 | LC50DM | 5.612 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.018 | NR-Aromatase | 0.039 |
| NR-ER | 0.856 | NR-ER-LBD | 0.641 |
| NR-PPAR-gamma | 0.77 | SR-ARE | 0.082 |
| SR-ATAD5 | 0.747 | SR-HSE | 0.098 |
| SR-MMP | 0.136 | SR-p53 | 0.312 |
Similar covalent drugs
No similar covalent drugs found for this compound.