Compound information
- Natural Products
- ZC1066389
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.099379688 g/mol
- Structure
-
- IUPAC Name
- 4-tert-butyl-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C11H14O2/c1-11(2,3)9-5-4-8(7-12)6-10(9)13/h4-7,13H,1-3H3
- InChI Key
- FSVIZUKIXXXTAE-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(C=O)cc1O
- Source
- ZINC000095713347
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 | 2.802 |
| LogS | -3.04 | LogD | 2.628 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.041 |
| HIA | 0.964 | F20 % | 0.472 |
| F30 % | 0.896 | Caco-2 | -4.601 |
| MDCK | -4.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.803 | PPB | 90.776 |
| VD | 2.591 | Fu | 0.41 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.92 | CYP1A2 substrate | 0.47 |
| CYP2A6 substrate | 0.825 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.573 | CYP2C19 substrate | 0.67 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.27 |
| CYP2C9 substrate | 0.479 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.243 | CYP2E1 substrate | 0.902 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.843 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.814 | CL | 12.407 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.797 | Skin Sensitization | 0.912 |
| Carcinogenicity | 0.097 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.059 | IGC50 | 3.858 |
| LC50FM | 4.84 | LC50DM | 5.852 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.113 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.014 | NR-Aromatase | 0.04 |
| NR-ER | 0.408 | NR-ER-LBD | 0.605 |
| NR-PPAR-gamma | 0.713 | SR-ARE | 0.322 |
| SR-ATAD5 | 0.404 | SR-HSE | 0.127 |
| SR-MMP | 0.956 | SR-p53 | 0.286 |
Similar covalent drugs
No similar covalent drugs found for this compound.