3-((2-Methyl-3-furyl)thio)butanal
| Common Name: |
3-((2-Methyl-3-furyl)thio)butanal |
| IUPAC Name: |
3-(2-methylfuran-3-yl)sulfanylbutanal |
| Molecular Formula: |
C9H12O2S |
| SMILES: |
CC1=C(C=CO1)SC(C)CC=O |
| Inchi: |
1S/C9H12O2S/c1-7(3-5-10)12-9-4-6-11-8(9)2/h4-7H,3H2,1-2H3 |
| Inchi Key: |
KOVPWECWUZGDHY-UHFFFAOYSA-N |
| Cas No: |
915971-43-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
184.26 |
| Mass (g/mol) |
184.056 |
| Molar Refractivity |
50.02 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
55.51 |
| Hetero Atoms |
3 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
198.00 |
| Boiling Point (°C@760.00mm Hg) |
197.00 to 198.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.44 |
| LogP |
2.658 |
| iLOGP |
2.05 |
| XLOGP3 |
1.76 |
| WLOGP |
2.66 |
| MLOGP |
1.09 |
| ESOL Log S |
-2.14 |
| ESOL Solubility (mg/ml) |
1.35 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.54 |
| Ali Solubility (mg/ml) |
0.53 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.90 |
| Silicos-IT Solubility (mg/ml) |
0.23 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.17 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.761 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.959 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
