3-(methylthio)propanal
IUPAC name: 3-(methylthio)propanal
CAS Number: 3268-49-3
Class: Aldehyde
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
2D Structure
Compound Properties
SMILES
CSCCC=O
Physicochemical Properties
| Formula |
C4H8OS |
| Molecular wieght(g/mol) |
104.17 |
| Num. of Heavy atoms |
6 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.75 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
29.13 |
| TPSA (square Angstrom) |
42.37 |
Lipophilicity
| iLOGP |
1.10 |
| XLOGP3 |
0.31 |
| WLOGP |
0.94 |
| MLOGP |
0.60 |
| Silicos-IT LOGP |
0.99 |
| Consensus LOGP |
0.79 |
Water Solubility
| ESOL |
|
| LogS |
-0.48 |
Solubility(mg/ml) |
3.42E+01 |
Solubility(mol/l) |
3.29E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.76 |
Solubility(mg/ml) |
1.80E+01 |
Solubility(mol/l) |
1.73E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.06 |
Solubility(mg/ml) |
8.99E+00 |
Solubility(mol/l) |
8.63E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.72 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.89 |
