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Basic Information
Structure
ID
TCMI00024
Ingredient name
(+)-N-Methylephedrine
Formula
C11H17NO
PubChem CID
102023
InChIKey
FMCGSUUBYTWNDP-MWLCHTKSSA-N
IUPAC name
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol
Canonical SMILES
CC(C(C1=CC=CC=C1)O)N(C)C
Isomeric SMILES
C[C@H]([C@H](C1=CC=CC=C1)O)N(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
179.26
Volume
202.133
Density
0.886
nHA
2
nHD
1
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.118
fChar
0
nRig
6
Flexibility
0.5
Stereo Centers
2
TPSA
23.47
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)
179.26
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.763
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.068
H-HT
0.197
DILI
0.033
AMES
0.008
Rat Oral Acute Toxicity
0.811
FDAMDD
0.054
Skin Sensitization
0.081
Carcinogencity
0.121
Eye Corrosion
0.01
Eye Irritation
0.118
Respiratory Toxicity
0.937
Bioconcentration Factors
0.551
IGC50
2.717
LC50FM
LC50DM
3.346
NR-AR
0.003
NR-AR-LBD
0.001
NR-AhR
0.005
NR-Aromatase
0.002
NR-ER
0.549
NR-ER-LBD
0.019
NR-PPAR-gamma
0.004
SR-ARE
0.018
SR-ATAD5
0.004
SR-HSE
0.002
SR-MMP
0.004
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD15055
Middle Ear Disease
1.0290686032e-02
TCMD01043
Agnosia for Pain
1.0733406504e-03
TCMD03776
Cardiovascular System Disease
1.0791780802e-02
TCMD09388
general pain disorder
1.0791780802e-02
TCMD14302
Mandibulofacial Dysostosis
1.0791780802e-02
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