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Basic Information
Structure
ID
TCMI00381
Ingredient name
Synephrine
Formula
C9H13NO2
PubChem CID
7172
InChIKey
YRCWQPVGYLYSOX-UHFFFAOYSA-N
IUPAC name
4-[1-hydroxy-2-(methylamino)ethyl]phenol
Canonical SMILES
CNCC(C1=CC=C(C=C1)O)O
Isomeric SMILES
CNCC(C1=CC=C(C=C1)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
167.208
Volume
176.332
Density
0.948
nHA
3
nHD
3
nRot
3
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.039
fChar
0
nRig
6
Flexibility
0.5
Stereo Centers
1
TPSA
52.49
logS
-2.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
167.208
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.619
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.075
H-HT
0.158
DILI
0.015
AMES
0.032
Rat Oral Acute Toxicity
0.642
FDAMDD
0.892
Skin Sensitization
0.816
Carcinogencity
0.038
Eye Corrosion
0.005
Eye Irritation
0.039
Respiratory Toxicity
0.664
Bioconcentration Factors
0.569
IGC50
2.672
LC50FM
LC50DM
4.024
NR-AR
0.001
NR-AR-LBD
0.001
NR-AhR
0.053
NR-Aromatase
0.003
NR-ER
0.076
NR-ER-LBD
0.004
NR-PPAR-gamma
0.004
SR-ARE
0.012
SR-ATAD5
0.007
SR-HSE
0.003
SR-MMP
0.008
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09473
Gerstmann-Straussler-Scheinker Disease
1.1208335873e-03
TCMD12947
Laryngeal dystonia
1.1727833122e-04
TCMD07120
Drug Resistant Epilepsy
1.1998617435e-02
TCMD07923
Epileptic encephalopathy
1.4030023577e-02
TCMD01039
Aggressive Periodontitis
1.4738258143e-02
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