Compound information
- Natural Products
- ZC1063513
- Molecular Formula
- C10H12O
- Molecular Weight
- 148.088815004 g/mol
- Structure
-
- IUPAC Name
- 3-isopropylbenzaldehyde
- InChI
- InChI=1S/C10H12O/c1-8(2)10-5-3-4-9(6-10)7-11/h3-8H,1-2H3
- InChI Key
- FFQXEFNKZVGJDI-UHFFFAOYSA-N
- SMILES
- CC(C)c1cccc(C=O)c1
- Source
- ZINC000008700948
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| 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 | 3.002 |
| LogS | -2.826 | LogD | 2.573 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.088 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.925 |
| F30 % | 0.93 | Caco-2 | -4.627 |
| MDCK | -4.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.878 | PPB | 77.093 |
| VD | 1.74 | Fu | 1.059 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.818 | CYP1A2 substrate | 0.664 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.784 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.655 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.464 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.048 | CYP3A4 substrate | 0.091 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.677 | CL | 9.492 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.79 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.164 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.195 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.276 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.559 | IGC50 | 3.567 |
| LC50FM | 4.496 | LC50DM | 4.49 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.063 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.008 | NR-Aromatase | 0.031 |
| NR-ER | 0.242 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.266 | SR-ARE | 0.013 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.052 |
| SR-MMP | 0.008 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.