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Sucrose

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Sucrose
IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula: C12H22O11
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
Inchi: 1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
Inchi Key: CZMRCDWAGMRECN-UGDNZRGBSA-N
Cas No: 57-50-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 5988
Zinc: ZINC4217475
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 342.30
Mass (g/mol) 342.116
Molar Refractivity 68.16
Net Charge
HBD 8
HBA 11
Rt Bonds 5
Rings 2
TPSA 189.53
Hetero Atoms 11
Heavy Atoms 23
Aromatic Heavy Atoms 0
Melting Point (°C) 185.00 to 186.00
Boiling Point (°C@760.00mm Hg) 697.11
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -5.396
iLOGP 0.85
XLOGP3 -3.70
WLOGP -5.40
MLOGP -4.37
ESOL Log S 0.70
ESOL Solubility (mg/ml) 1710
ESOL Solubility (mol/l) 5
ESOL Class: esol_class Highly soluble
Ali Log S 0.31
Ali Solubility (mg/ml) 696
Ali Solubility (mol/l) 2.03
Ali Class Highly soluble
Silicos-IT LogSw 3.67
Silicos-IT Solubility (mg/ml) 1620000
Silicos-IT Solubility (mol/l) 4730
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -11.02
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.484
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.264
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