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beta-D-Glucose

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: beta-D-Glucose
IUPAC Name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Molecular Formula: C6H12O6
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
Inchi: 1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
Inchi Key: WQZGKKKJIJFFOK-VFUOTHLCSA-N
Cas No: 492-61-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 64689
Zinc: ZINC3833800
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.16
Mass (g/mol) 180.063
Molar Refractivity 35.74
Net Charge
HBD 5
HBA 6
Rt Bonds 1
Rings 1
TPSA 110.38
Hetero Atoms 6
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 83
Boiling Point (°C@760.00mm Hg) 410.8
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -3.221
iLOGP 0.72
XLOGP3 -3.24
WLOGP -3.22
MLOGP -2.75
ESOL Log S 1.15
ESOL Solubility (mg/ml) 2550
ESOL Solubility (mol/l) 14.1
ESOL Class: esol_class Highly soluble
Ali Log S 1.49
Ali Solubility (mg/ml) 5610
Ali Solubility (mol/l) 31.1
Ali Class Highly soluble
Silicos-IT LogSw 2.62
Silicos-IT Solubility (mg/ml) 74200
Silicos-IT Solubility (mol/l) 412
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -9.70
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.515
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.067
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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