Compound information
- Natural Products
- ZC1316493
- Molecular Formula
- C14H12O
- Molecular Weight
- 196.088815004 g/mol
- Structure
-
- IUPAC Name
- 3-(m-tolyl)benzaldehyde
- InChI
- InChI=1S/C14H12O/c1-11-4-2-6-13(8-11)14-7-3-5-12(9-14)10-15/h2-10H,1H3
- InChI Key
- KAGSXBNQBKIILK-UHFFFAOYSA-N
- SMILES
- Cc1cccc(-c2cccc(C=O)c2)c1
- Source
- ZINC000001260121
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 3.988 |
| LogS | -4.202 | LogD | 3.748 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.088 | Pgp substrate | 0.411 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.963 | Caco-2 | -4.546 |
| MDCK | -4.584 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.265 | PPB | 92.524 |
| VD | 0.973 | Fu | 1.476 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.863 |
| CYP2A6 substrate | 0.593 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.886 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.769 | CYP2C9 inhibitor | 0.478 |
| CYP2C9 substrate | 0.214 | CYP2D6 inhibitor | 0.122 |
| CYP2D6 substrate | 0.921 | CYP2E1 substrate | 0.992 |
| CYP3A4 inhibitor | 0.235 | CYP3A4 substrate | 0.623 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.521 | CL | 8.297 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.167 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.329 | Skin Sensitization | 0.595 |
| Carcinogenicity | 0.252 | Eye Corrosion | 0.315 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.026 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.824 | IGC50 | 4.645 |
| LC50FM | 5.301 | LC50DM | 5.596 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.006 | NR-Aromatase | 0.039 |
| NR-ER | 0.705 | NR-ER-LBD | 0.441 |
| NR-PPAR-gamma | 0.738 | SR-ARE | 0.092 |
| SR-ATAD5 | 0.669 | SR-HSE | 0.073 |
| SR-MMP | 0.106 | SR-p53 | 0.094 |
Similar covalent drugs
No similar covalent drugs found for this compound.