Compound information
- Natural Products
- ZC2327435
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.167065324 g/mol
- Structure
-
- IUPAC Name
- 3,5-ditert-butylbenzaldehyde
- InChI
- InChI=1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3
- InChI Key
- BRUITYMDHWNCIG-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1
- Source
- ZINC000001081495
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 5.018 |
| LogS | -4.576 | LogD | 4.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.161 | Pgp substrate | 0.01 |
| HIA | 0.575 | F20 % | 0.329 |
| F30 % | 0.279 | Caco-2 | -4.48 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.28 | PPB | 79.538 |
| VD | 3.528 | Fu | 0.702 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.649 | CYP1A2 substrate | 0.451 |
| CYP2A6 substrate | 0.493 | CYP2B6 substrate | 0.495 |
| CYP2C19 inhibitor | 0.763 | CYP2C19 substrate | 0.583 |
| CYP2C8 substrate | 0.502 | CYP2C9 inhibitor | 0.561 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.198 | CYP2E1 substrate | 0.445 |
| CYP3A4 inhibitor | 0.406 | CYP3A4 substrate | 0.96 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 8.452 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.108 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.715 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.009 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.801 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.413 | IGC50 | 4.419 |
| LC50FM | 5.66 | LC50DM | 6.445 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.002 | NR-Aromatase | 0.045 |
| NR-ER | 0.345 | NR-ER-LBD | 0.545 |
| NR-PPAR-gamma | 0.702 | SR-ARE | 0.123 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.059 |
| SR-MMP | 0.86 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.