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Basic Information
Structure
ID
TCMI00603
Ingredient name
Ephedrine
Formula
C10H15NO
PubChem CID
9294
InChIKey
KWGRBVOPPLSCSI-WPRPVWTQSA-N
IUPAC name
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
Canonical SMILES
CC(C(C1=CC=CC=C1)O)NC
Isomeric SMILES
C[C@@H]([C@@H](C1=CC=CC=C1)O)NC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
165.236
Volume
184.837
Density
0.893
nHA
2
nHD
2
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.031
fChar
0
nRig
6
Flexibility
0.5
Stereo Centers
2
TPSA
32.26
logS
-1.0
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)
165.236
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.708
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.044
H-HT
0.381
DILI
0.018
AMES
0.01
Rat Oral Acute Toxicity
0.626
FDAMDD
0.784
Skin Sensitization
0.115
Carcinogencity
0.032
Eye Corrosion
0.003
Eye Irritation
0.031
Respiratory Toxicity
0.846
Bioconcentration Factors
0.688
IGC50
2.514
LC50FM
LC50DM
3.623
NR-AR
0.002
NR-AR-LBD
0.001
NR-AhR
0.074
NR-Aromatase
0.003
NR-ER
0.417
NR-ER-LBD
0.006
NR-PPAR-gamma
0.003
SR-ARE
0.019
SR-ATAD5
0.009
SR-HSE
0.008
SR-MMP
0.004
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD21084
Scoliosis, unspecified
1.0063775614e-02
TCMD06365
Delirium, Dementia, Amnestic, Cognitive Disorders
1.0080625200e-04
TCMD15065
Migraine Disorders
1.0111905790e-02
TCMD08827
Fibromyalgia
1.0536810691e-02
TCMD13302
Lewy Body Disease
1.0560729783e-02
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