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Basic Information
Structure
ID
TCMI10045
Ingredient name
3-Epi-fagomine
Formula
C6H13NO3
PubChem CID
10290867
InChIKey
YZNNBIPIQWYLDM-NGJCXOISSA-N
IUPAC name
(2R,3R,4S)-2-(hydroxymethyl)piperidine-3,4-diol
Canonical SMILES
C1CNC(C(C1O)O)CO
Isomeric SMILES
C1CN[C@@H]([C@H]([C@H]1O)O)CO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
147.09
Volume
141.143
Density
1.042
nHA
4
nHD
4
nRot
1
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.425
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
3
TPSA
72.72
logS
0.0
logP
logD
-2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
147.09
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
4
Yes
Wildman-Crippen LogP value (MolLogP)
-2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.348
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.029
H-HT
0.193
DILI
0.03
AMES
0.028
Rat Oral Acute Toxicity
0.011
FDAMDD
0.03
Skin Sensitization
0.399
Carcinogencity
0.035
Eye Corrosion
0.203
Eye Irritation
0.425
Respiratory Toxicity
0.579
Bioconcentration Factors
0.12
IGC50
1.209
LC50FM
LC50DM
2.622
NR-AR
0.656
NR-AR-LBD
0.003
NR-AhR
0.007
NR-Aromatase
0.004
NR-ER
0.435
NR-ER-LBD
0.018
NR-PPAR-gamma
0.003
SR-ARE
0.033
SR-ATAD5
0.01
SR-HSE
0.008
SR-MMP
0.005
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09365
Gaucher Disease, Type I
1.0125548878e-06
TCMD15527
Mucopolysaccharidosis, Type Ii
1.0125548878e-06
TCMD03005
Blood spots
1.0561602119e-08
TCMD05921
Cortical cataract
1.0569110191e-03
TCMD12894
Lactose Intolerance
1.0606083992e-04
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