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Basic Information
Structure
ID
TCMI13622
Ingredient name
Racephedrine
Formula
C10H15NO
PubChem CID
5032
InChIKey
KWGRBVOPPLSCSI-UHFFFAOYSA-N
IUPAC name
2-(methylamino)-1-phenylpropan-1-ol
Canonical SMILES
CC(C(C1=CC=CC=C1)O)NC
Isomeric SMILES
CC(C(C1=CC=CC=C1)O)NC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
165.23
Volume
184.837
Density
0.893
nHA
2
nHD
2
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.011
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)
165.23
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
0.057
H-HT
0.087
DILI
0.018
AMES
0.01
Rat Oral Acute Toxicity
0.596
FDAMDD
0.616
Skin Sensitization
0.079
Carcinogencity
0.027
Eye Corrosion
0.003
Eye Irritation
0.011
Respiratory Toxicity
0.786
Bioconcentration Factors
0.608
IGC50
2.428
LC50FM
LC50DM
3.663
NR-AR
0.001
NR-AR-LBD
0.001
NR-AhR
0.083
NR-Aromatase
0.003
NR-ER
0.367
NR-ER-LBD
0.006
NR-PPAR-gamma
0.003
SR-ARE
0.017
SR-ATAD5
0.007
SR-HSE
0.004
SR-MMP
0.004
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00590
Acute tonsillitis
1.0110298728e-02
TCMD04510
Chlamydia Infections
1.0176512824e-02
TCMD17240
Oestrogen receptor positive breast cancer
1.0229302652e-03
TCMD21787
solid tumour/cancer
1.0229302652e-03
TCMD14186
Malignant neoplasm of prostate
1.0322565080e-05
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