5-Pentyltetrahydrofuran-2-ol
Common Name: |
5-Pentyltetrahydrofuran-2-ol |
IUPAC Name: |
5-pentyloxolan-2-ol |
Molecular Formula: |
C9H18O2 |
SMILES: |
CCCCCC1CCC(O1)O |
Inchi: |
1S/C9H18O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8-10H,2-7H2,1H3 |
Inchi Key: |
FAPYUVKMJWJMEH-UHFFFAOYSA-N |
Cas No: |
78053-99-3 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
1 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
1 |
Name |
Value |
Molecular Weight (g/mol) |
158.24 |
Mass (g/mol) |
158.131 |
Molar Refractivity |
45.51 |
Net Charge |
|
HBD |
1 |
HBA |
2 |
Rt Bonds |
4 |
Rings |
1 |
TPSA |
29.46 |
Hetero Atoms |
2 |
Heavy Atoms |
11 |
Aromatic Heavy Atoms |
0 |
Melting Point (°C) |
|
Boiling Point (°C@760.00mm Hg) |
233.00 to 234.00 |
Vapor Pressure (mmHg@25.00 °C) |
0.01 |
Vapor Density (Air =1) |
|
Fraction Csp3 |
1.00 |
LogP |
2.064 |
iLOGP |
2.38 |
XLOGP3 |
2.45 |
WLOGP |
2.06 |
MLOGP |
1.62 |
ESOL Log S |
-2.10 |
ESOL Solubility (mg/ml) |
1.26 |
ESOL Solubility (mol/l) |
0.008 |
ESOL Class: esol_class |
Soluble |
Ali Log S |
-2.71 |
Ali Solubility (mg/ml) |
0.31 |
Ali Solubility (mol/l) |
0 |
Ali Class |
Soluble |
Silicos-IT LogSw |
-1.69 |
Silicos-IT Solubility (mg/ml) |
3.25 |
Silicos-IT Solubility (mol/l) |
0.02 |
Silicos-IT Class |
Soluble |
Name |
Value |
GI Absorption |
High |
BBB Permeable |
1 |
PgP Substrate |
0 |
Log Kp (cm/s) |
-5.53 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
0 |
Plasm Protein Binding |
1.01 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
2.613 |
Carcinogenicity (Binary) |
0 |
Carcinogenicity (Trinary) |
Non-required |
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 |
1 |
BSEP inhibitor |
0 |
OATP1B1 inhibitor |
1 |
OATP1B3 inhibitor |
1 |
OATP2B1 inhibitor |
0 |
OCT1 inhibitor |
0 |
OCT2 inhibitor |
0 |