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beta-D-Fructopyranose

Odors

No information available

Receptor Interaction

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

General Information

Common Name: beta-D-Fructopyranose
IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Molecular Formula: C6H12O6
SMILES: C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O
Inchi: 1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
Inchi Key: LKDRXBCSQODPBY-ARQDHWQXSA-N
Cas No: 7660-25-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 24310
Zinc: ZINC3861095
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.16
Mass (g/mol) 180.063
Molar Refractivity 35.77
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)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -3.22
iLOGP 0.52
XLOGP3 -2.84
WLOGP -3.22
MLOGP -2.75
ESOL Log S 0.90
ESOL Solubility (mg/ml) 1430
ESOL Solubility (mol/l) 7.91
ESOL Class: esol_class Highly soluble
Ali Log S 1.08
Ali Solubility (mg/ml) 2160
Ali Solubility (mol/l) 12
Ali Class Highly soluble
Silicos-IT LogSw 2.17
Silicos-IT Solubility (mg/ml) 26300
Silicos-IT Solubility (mol/l) 146
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.42
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.413
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.63
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