Compound information
- Natural Products
- NACP66060
- Molecular Formula
- C13H10O
- Molecular Weight
- 182.07316494 g/mol
- Structure
-
- IUPAC Name
- 3-phenylbenzaldehyde
- InChI
- InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H
- InChI Key
- KFKSIUOALVIACE-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=CC(=C1)C=2C=CC=CC2
- CAS
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Biphenyls and derivatives
- Source
- CNP0141265
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 | 3.436 |
| LogS | -3.671 | LogD | 3.363 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.552 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.966 | Caco-2 | -4.436 |
| MDCK | -4.535 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.183 | PPB | 76.319 |
| VD | 1.199 | Fu | 1.213 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.778 |
| CYP2C19 inhibitor | 0.801 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.663 | CYP2C9 inhibitor | 0.742 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.131 |
| CYP2D6 substrate | 0.473 | CYP2E1 substrate | 0.985 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.569 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.471 | CL | 8.903 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.325 | Skin Sensitization | 0.259 |
| Carcinogenicity | 0.703 | Eye Corrosion | 0.197 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.144 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.662 | IGC50 | 4.195 |
| LC50FM | 4.984 | LC50DM | 5.505 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.292 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.008 | NR-Aromatase | 0.04 |
| NR-ER | 0.794 | NR-ER-LBD | 0.514 |
| NR-PPAR-gamma | 0.75 | SR-ARE | 0.078 |
| SR-ATAD5 | 0.701 | SR-HSE | 0.087 |
| SR-MMP | 0.181 | SR-p53 | 0.164 |
Similar covalent drugs
No similar covalent drugs found for this compound.