Compound information
- Natural Products
- ZC1065780
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.099379688 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-[(1S)-1-methylpropyl]benzaldehyde
- InChI
- InChI=1S/C11H14O2/c1-3-8(2)10-6-9(7-12)4-5-11(10)13/h4-8,13H,3H2,1-2H3/t8-/m0/s1
- InChI Key
- PBPPYZNPSMSITC-QMMMGPOBSA-N
- SMILES
- CC[C@H](C)c1cc(C=O)ccc1O
- Source
- ZINC000088120909
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.975 |
| LogS | -2.44 | LogD | 2.359 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.911 |
| F30 % | 0.845 | Caco-2 | -4.789 |
| MDCK | -4.787 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.72 | PPB | 76.374 |
| VD | 2.115 | Fu | 0.688 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.225 | CYP1A2 substrate | 0.612 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.098 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.673 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.906 | CYP2E1 substrate | 0.773 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 0.669 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.864 | CL | 14.259 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.801 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.044 |
| FDAMDD | 0.371 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.348 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.643 | IGC50 | 3.561 |
| LC50FM | 5.42 | LC50DM | 5.68 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.116 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.008 | NR-Aromatase | 0.042 |
| NR-ER | 0.542 | NR-ER-LBD | 0.586 |
| NR-PPAR-gamma | 0.716 | SR-ARE | 0.053 |
| SR-ATAD5 | 0.631 | SR-HSE | 0.13 |
| SR-MMP | 0.939 | SR-p53 | 0.374 |
Similar covalent drugs
No similar covalent drugs found for this compound.