Tetrahydrofurfuryl alcohol
| Common Name: |
Tetrahydrofurfuryl alcohol |
| IUPAC Name: |
oxolan-2-ylmethanol |
| Molecular Formula: |
C5H10O2 |
| SMILES: |
C1CC(OC1)CO |
| Inchi: |
1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2 |
| Inchi Key: |
BSYVTEYKTMYBMK-UHFFFAOYSA-N |
| Cas No: |
97-99-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
102.13 |
| Mass (g/mol) |
102.068 |
| Molar Refractivity |
26.28 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
29.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-80 |
| Boiling Point (°C@760.00mm Hg) |
0.326000 |
| Vapor Pressure (mmHg@25.00 °C) |
3.52 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
0.158 |
| iLOGP |
1.37 |
| XLOGP3 |
-3.90 |
| WLOGP |
0.16 |
| MLOGP |
-0.16 |
| ESOL Log S |
2.05 |
| ESOL Solubility (mg/ml) |
11500 |
| ESOL Solubility (mol/l) |
112 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
3.88 |
| Ali Solubility (mg/ml) |
770000 |
| Ali Solubility (mol/l) |
7540 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-0.25 |
| Silicos-IT Solubility (mg/ml) |
57 |
| Silicos-IT Solubility (mol/l) |
0.56 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-9.69 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.283 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.639 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| 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 |
