Compound information
- Natural Products
- ZC1064113
- Molecular Formula
- C11H14O
- Molecular Weight
- 162.104465068 g/mol
- Structure
-
- IUPAC Name
- 3-tert-butylbenzaldehyde
- InChI
- InChI=1S/C11H14O/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-8H,1-3H3
- InChI Key
- HKEQMVXZDQLSDY-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cccc(C=O)c1
- Source
- ZINC000036532759
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.254 |
| LogS | -3.089 | LogD | 2.951 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.007 |
| HIA | 0.962 | F20 % | 0.984 |
| F30 % | 0.962 | Caco-2 | -4.529 |
| MDCK | -4.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.711 | PPB | 80.932 |
| VD | 2.24 | Fu | 0.361 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.49 | CYP1A2 substrate | 0.57 |
| CYP2A6 substrate | 0.815 | CYP2B6 substrate | 0.839 |
| CYP2C19 inhibitor | 0.72 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.434 |
| CYP2C9 substrate | 0.072 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.597 | CYP2E1 substrate | 0.967 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.826 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.543 | CL | 9.555 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.612 | Skin Sensitization | 0.594 |
| Carcinogenicity | 0.198 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.738 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.826 | IGC50 | 3.886 |
| LC50FM | 4.692 | LC50DM | 5.413 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.098 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.01 | NR-Aromatase | 0.03 |
| NR-ER | 0.27 | NR-ER-LBD | 0.406 |
| NR-PPAR-gamma | 0.402 | SR-ARE | 0.027 |
| SR-ATAD5 | 0.404 | SR-HSE | 0.05 |
| SR-MMP | 0.084 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.