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Basic Information
Structure
ID
TCMI02963
Ingredient name
(S)-(-)-2-amino-1-phenylpropan-1-one
Formula
C9H11NO
PubChem CID
25203656
InChIKey
PUAQLLVFLMYYJJ-ZETCQYMHSA-N
IUPAC name
[(2S)-1-oxo-1-phenylpropan-2-yl]azanium
Canonical SMILES
CC(C(=O)C1=CC=CC=C1)N
Isomeric SMILES
C[C@@H](C(=O)C1=CC=CC=C1)[NH3+]
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
149.08
Volume
164.905
Density
0.904
nHA
2
nHD
2
nRot
2
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.305
fChar
0
nRig
7
Flexibility
0.286
Stereo Centers
1
TPSA
43.09
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)
149.08
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)
2
Yes
Quantitative estimation of drug-likeness
:
0.642
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.051
H-HT
0.157
DILI
0.171
AMES
0.045
Rat Oral Acute Toxicity
0.865
FDAMDD
0.042
Skin Sensitization
0.255
Carcinogencity
0.157
Eye Corrosion
0.088
Eye Irritation
0.305
Respiratory Toxicity
0.65
Bioconcentration Factors
0.542
IGC50
3.052
LC50FM
LC50DM
3.901
NR-AR
0.025
NR-AR-LBD
0.012
NR-AhR
0.013
NR-Aromatase
0.011
NR-ER
0.187
NR-ER-LBD
0.006
NR-PPAR-gamma
0.003
SR-ARE
0.043
SR-ATAD5
0.013
SR-HSE
0.008
SR-MMP
0.014
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD18660
Phenylketonurias
1.0010172503e-02
TCMD05903
Coronary Stenosis
1.0055086554e-02
TCMD08766
Fetal Malnutrition
1.0108094918e-02
TCMD20119
Rectal Neoplasms
1.0120106754e-02
TCMD16971
Non-ST Elevated Myocardial Infarction
1.0341222332e-02
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