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Gluconolactone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Gluconolactone
IUPAC Name: (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
Molecular Formula: C6H10O6
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
Inchi: 1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
Inchi Key: PHOQVHQSTUBQQK-SQOUGZDYSA-N
Cas No: 90-80-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 7027
Zinc: ZINC2539702
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.14
Mass (g/mol) 178.048
Molar Refractivity 34.77
Net Charge
HBD 4
HBA 6
Rt Bonds 1
Rings 1
TPSA 107.22
Hetero Atoms 6
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 150-152
Boiling Point (°C@760.00mm Hg) 445.00 to 447.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP -3.013
iLOGP -0.13
XLOGP3 -2.03
WLOGP -3.01
MLOGP -2.49
ESOL Log S 0.40
ESOL Solubility (mg/ml) 448
ESOL Solubility (mol/l) 2.51
ESOL Class: esol_class Highly soluble
Ali Log S 0.30
Ali Solubility (mg/ml) 358
Ali Solubility (mol/l) 2.01
Ali Class Highly soluble
Silicos-IT LogSw 1.92
Silicos-IT Solubility (mg/ml) 14900
Silicos-IT Solubility (mol/l) 83.4
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.83
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.458
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.236
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