Compound information
- Natural Products
- ZC1065191
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.099379688 g/mol
- Structure
-
- IUPAC Name
- 3-tert-butyl-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C11H14O2/c1-11(2,3)9-6-8(7-12)4-5-10(9)13/h4-7,13H,1-3H3
- InChI Key
- IBZZAKITZYDOFP-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cc(C=O)ccc1O
- Source
- ZINC000033605323
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.63 |
| LogS | -2.843 | LogD | 2.471 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.947 |
| F30 % | 0.94 | Caco-2 | -4.63 |
| MDCK | -4.758 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.801 | PPB | 92.457 |
| VD | 2.809 | Fu | 0.38 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.924 | CYP1A2 substrate | 0.459 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.453 | CYP2C19 substrate | 0.622 |
| CYP2C8 substrate | 0.611 | CYP2C9 inhibitor | 0.33 |
| CYP2C9 substrate | 0.259 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.325 | CYP2E1 substrate | 0.845 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.841 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.841 | CL | 12.238 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.743 | Skin Sensitization | 0.781 |
| Carcinogenicity | 0.15 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.059 | IGC50 | 3.769 |
| LC50FM | 4.939 | LC50DM | 5.89 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.114 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.014 | NR-Aromatase | 0.041 |
| NR-ER | 0.44 | NR-ER-LBD | 0.62 |
| NR-PPAR-gamma | 0.744 | SR-ARE | 0.218 |
| SR-ATAD5 | 0.417 | SR-HSE | 0.13 |
| SR-MMP | 0.958 | SR-p53 | 0.287 |
Similar covalent drugs
No similar covalent drugs found for this compound.