Compound information
- Natural Products
- ZC1316225
- Molecular Formula
- C12H16O2
- Molecular Weight
- 192.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-pentoxybenzaldehyde
- InChI
- InChI=1S/C12H16O2/c1-2-3-6-9-14-12-8-5-4-7-11(12)10-13/h4-5,7-8,10H,2-3,6,9H2,1H3
- InChI Key
- KPLIYWNHNIPFQR-UHFFFAOYSA-N
- SMILES
- CCCCCOc1ccccc1C=O
- Source
- ZINC000001695466
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.689 |
| LogS | -3.514 | LogD | 3.228 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.391 |
| F30 % | 0.283 | Caco-2 | -4.427 |
| MDCK | -4.475 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.887 | PPB | 73.193 |
| VD | 1.158 | Fu | 1.01 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.463 |
| CYP2A6 substrate | 0.829 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.759 | CYP2C19 substrate | 0.686 |
| CYP2C8 substrate | 0.552 | CYP2C9 inhibitor | 0.822 |
| CYP2C9 substrate | 0.34 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.719 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.775 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.625 | CL | 8.895 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.607 | Hepatotoxicity | 0.908 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.062 | Skin Sensitization | 0.26 |
| Carcinogenicity | 0.399 | Eye Corrosion | 0.977 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.708 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.359 | IGC50 | 3.932 |
| LC50FM | 5.111 | LC50DM | 4.715 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.046 | NR-Aromatase | 0.046 |
| NR-ER | 0.409 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.547 | SR-ARE | 0.078 |
| SR-ATAD5 | 0.604 | SR-HSE | 0.176 |
| SR-MMP | 0.451 | SR-p53 | 0.432 |
Similar covalent drugs
No similar covalent drugs found for this compound.