5-Pentyltetrahydrofuran-2-ol

Odors

Receptor Interaction

No receptors available

General Information

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

Functional Group

Alcohols
Furan

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 10702081
Zinc: ZINC39184730
OdoRactor: View
TGSC: View

Physicochemical properties

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

Pharmacokinetic profile

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