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Cyclotetraglucose

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cyclotetraglucose
IUPAC Name: (1R,3S,4R,5R,7S,10R,11S,12S,13R,14R,16S,17R,18R,20S,23R,24S,25S,26R,28R,30R)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol
Molecular Formula: C24H40O20
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]([C@@H]5O)O1)CO)O)O)O)O)CO)O)O)O)O
Inchi: 1S/C24H40O20/c25-1-5-11(29)19-17(35)21(39-5)37-3-7-9(27)14(32)16(34)24(42-7)44-20-12(30)6(2-26)40-22(18(20)36)38-4-8-10(28)13(31)15(33)23(41-8)43-19/h5-36H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-/m1/s1
Inchi Key: NIFXVRWMHZPIFE-KCLHJWPFSA-N
Cas No: 159640-28-5 

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 3
Veber Violations 1
Egan Violations 1
Muegge Violations 5

Cross References

PubChem: 11686063
Zinc: ZINC169601255
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 648.56
Mass (g/mol) 648.211
Molar Refractivity 129.53
Net Charge
HBD 12
HBA 20
Rt Bonds 2
Rings 5
TPSA 316.60
Hetero Atoms 20
Heavy Atoms 44
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 -8.703
iLOGP 0.82
XLOGP3 -7.48
WLOGP -8.70
MLOGP -7.31
ESOL Log S 0.98
ESOL Solubility (mg/ml) 6240
ESOL Solubility (mol/l) 9.62
ESOL Class: esol_class Highly soluble
Ali Log S 1.56
Ali Solubility (mg/ml) 23700
Ali Solubility (mol/l) 36.5
Ali Class Highly soluble
Silicos-IT LogSw 7.16
Silicos-IT Solubility (mg/ml) 9400000000
Silicos-IT Solubility (mol/l) 14500000
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -15.57
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.428
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.817
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0