Compound information
- Natural Products
- ZC2037036
- Molecular Formula
- C12H16OS
- Molecular Weight
- 208.092186132 g/mol
- Structure
-
- IUPAC Name
- 2-pentylsulfanylbenzaldehyde
- InChI
- InChI=1S/C12H16OS/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
- YFDVTCFOGBKSDA-UHFFFAOYSA-N
- SMILES
- CCCCCSc1ccccc1C=O
- Source
- ZINC000095739451
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 | 17.07 Å2 | LogP | 4.314 |
| LogS | -4.104 | LogD | 3.544 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.933 | Caco-2 | -4.51 |
| MDCK | -4.47 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 89.44 |
| VD | 2.319 | Fu | 1.615 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.465 |
| CYP2A6 substrate | 0.847 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.917 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.925 |
| CYP2C9 substrate | 0.428 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.487 | CYP2E1 substrate | 0.956 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.745 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.72 | CL | 8.16 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.221 | Hepatotoxicity | 0.923 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.119 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.452 | Eye Corrosion | 0.971 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.855 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.189 | IGC50 | 4.362 |
| LC50FM | 5.596 | LC50DM | 5.453 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.024 | NR-Aromatase | 0.055 |
| NR-ER | 0.673 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.79 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.67 | SR-HSE | 0.335 |
| SR-MMP | 0.633 | SR-p53 | 0.795 |
Similar covalent drugs
No similar covalent drugs found for this compound.