Compound information
- Natural Products
- ZC1317486
- Molecular Formula
- C11H14OS
- Molecular Weight
- 194.076536068 g/mol
- Structure
-
- IUPAC Name
- 2-butylsulfanylbenzaldehyde
- InChI
- InChI=1S/C11H14OS/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h4-7,9H,2-3,8H2,1H3
- InChI Key
- LTJCCJIOKZLBAH-UHFFFAOYSA-N
- SMILES
- CCCCSc1ccccc1C=O
- Source
- ZINC000034100003
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.677 |
| LogS | -3.681 | LogD | 3.24 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.953 | Caco-2 | -4.479 |
| MDCK | -4.465 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 89.131 |
| VD | 2.277 | Fu | 1.404 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.456 |
| CYP2A6 substrate | 0.87 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.741 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.897 |
| CYP2C9 substrate | 0.476 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.473 | CYP2E1 substrate | 0.945 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.807 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.733 | CL | 8.636 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.111 | Hepatotoxicity | 0.905 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.137 | Skin Sensitization | 0.953 |
| Carcinogenicity | 0.615 | Eye Corrosion | 0.98 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.805 | IGC50 | 4.102 |
| LC50FM | 5.407 | LC50DM | 5.349 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.02 | NR-Aromatase | 0.039 |
| NR-ER | 0.657 | NR-ER-LBD | 0.444 |
| NR-PPAR-gamma | 0.769 | SR-ARE | 0.028 |
| SR-ATAD5 | 0.674 | SR-HSE | 0.281 |
| SR-MMP | 0.512 | SR-p53 | 0.795 |
Similar covalent drugs
No similar covalent drugs found for this compound.