Compound information
- Natural Products
- ZC1066098
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.099379688 g/mol
- Structure
-
- IUPAC Name
- 3-tert-butoxybenzaldehyde
- InChI
- InChI=1S/C11H14O2/c1-11(2,3)13-10-6-4-5-9(7-10)8-12/h4-8H,1-3H3
- InChI Key
- SKELHDLJYLXUSL-UHFFFAOYSA-N
- SMILES
- CC(C)(C)Oc1cccc(C=O)c1
- Source
- ZINC000002579045
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 2.866 |
| LogS | -3.03 | LogD | 3.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.955 |
| F30 % | 0.949 | Caco-2 | -4.413 |
| MDCK | -4.55 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.977 | PPB | 73.069 |
| VD | 2.178 | Fu | 0.456 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.672 | CYP1A2 substrate | 0.612 |
| CYP2A6 substrate | 0.87 | CYP2B6 substrate | 0.857 |
| CYP2C19 inhibitor | 0.92 | CYP2C19 substrate | 0.801 |
| CYP2C8 substrate | 0.601 | CYP2C9 inhibitor | 0.109 |
| CYP2C9 substrate | 0.817 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.684 | CYP2E1 substrate | 0.995 |
| CYP3A4 inhibitor | 0.061 | CYP3A4 substrate | 0.87 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.603 | CL | 10.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.792 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.116 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.689 | Eye Corrosion | 0.95 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.468 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.598 | IGC50 | 3.498 |
| LC50FM | 4.333 | LC50DM | 4.573 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.087 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.011 | NR-Aromatase | 0.035 |
| NR-ER | 0.361 | NR-ER-LBD | 0.414 |
| NR-PPAR-gamma | 0.28 | SR-ARE | 0.043 |
| SR-ATAD5 | 0.392 | SR-HSE | 0.055 |
| SR-MMP | 0.04 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.