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gamma-Cyclodextrin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: gamma-Cyclodextrin
IUPAC Name: gamma-Cyclodextrin
Molecular Formula: C48H80O40
SMILES: C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O
Inchi: null
Inchi Key: GDSRMADSINPKSL-HSEONFRVSA-N
Cas No: 17465-86-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 5287407
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 252.26
Mass (g/mol) 1296.423
Molar Refractivity 65.93
Net Charge
HBD
HBA 5
Rt Bonds 6
Rings
TPSA 61.83
Hetero Atoms
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP
iLOGP 2.32
XLOGP3 1.37
WLOGP 1.87
MLOGP 0.48
ESOL Log S -2.12
ESOL Solubility (mg/ml) 1.92
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.27
Ali Solubility (mg/ml) 1.35
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.48
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.87
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.142
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.538
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0