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Basic Information
Structure
ID
TCMI18620
Ingredient name
Butyl fructofuranoside
Formula
C10H20O6
PubChem CID
13386213
InChIKey
XRGRZXPJJVQDJO-DOLQZWNJSA-N
IUPAC name
(2R,3S,4S,5R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
CCCCOC1(C(C(C(O1)CO)O)O)CO
Isomeric SMILES
CCCCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
236.13
Volume
225.701
Density
1.046
nHA
6
nHD
4
nRot
6
nRing
1
MaxRing
5
nHet
6
Eye Irritation
0.634
fChar
0
nRig
5
Flexibility
1.2
Stereo Centers
4
TPSA
99.38
logS
0.0
logP
logD
-1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
236.13
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
6
Yes
Number of Hydrogen Bond Donors (NumHDonors)
4
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.424
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.106
H-HT
0.046
DILI
0.063
AMES
0.164
Rat Oral Acute Toxicity
0.006
FDAMDD
0.002
Skin Sensitization
0.396
Carcinogencity
0.048
Eye Corrosion
0.004
Eye Irritation
0.634
Respiratory Toxicity
0.013
Bioconcentration Factors
0.136
IGC50
1.16
LC50FM
LC50DM
1.35
NR-AR
0.01
NR-AR-LBD
0.006
NR-AhR
0.006
NR-Aromatase
0.042
NR-ER
0.103
NR-ER-LBD
0.016
NR-PPAR-gamma
0.005
SR-ARE
0.267
SR-ATAD5
0.019
SR-HSE
0.011
SR-MMP
0.008
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14276
Malignant Vaginal Neoplasm
1.0002694947e-02
TCMD13711
Lupus Erythematosus, Systemic
1.0005990655e-04
TCMD12647
Juvenile nephropathic cystinosis (disorder)
1.0045547896e-02
TCMD19879
Pulmonary Heart Disease
1.0053017914e-02
TCMD02693
Benign melanocytic nevus
1.0059898431e-02
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