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Basic Information
Structure
ID
TCMI30369
Ingredient name
Octopamine
Formula
C8H11NO2
PubChem CID
4581
InChIKey
QHGUCRYDKWKLMG-UHFFFAOYSA-N
IUPAC name
4-(2-amino-1-hydroxyethyl)phenol
Canonical SMILES
C1=CC(=CC=C1C(CN)O)O
Isomeric SMILES
C1=CC(=CC=C1C(CN)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
302.22
Volume
338.478
Density
0.893
nHA
2
nHD
2
nRot
1
nRing
3
MaxRing
15
nHet
2
Eye Irritation
0.708
fChar
0
nRig
17
Flexibility
0.059
Stereo Centers
2
TPSA
40.46
logS
-5.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
302.22
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.798
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.04
H-HT
0.098
DILI
0.044
AMES
0.026
Rat Oral Acute Toxicity
0.386
FDAMDD
0.943
Skin Sensitization
0.671
Carcinogencity
0.161
Eye Corrosion
0.004
Eye Irritation
0.708
Respiratory Toxicity
0.907
Bioconcentration Factors
2.224
IGC50
4.863
LC50FM
LC50DM
5.607
NR-AR
0.681
NR-AR-LBD
0.026
NR-AhR
0.122
NR-Aromatase
0.822
NR-ER
0.908
NR-ER-LBD
0.91
NR-PPAR-gamma
0.063
SR-ARE
0.878
SR-ATAD5
0.142
SR-HSE
0.699
SR-MMP
0.975
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD12314
Intracranial Hemorrhage, Hypertensive
1.0010943600e-03
TCMD03352
Brugada Syndrome
1.0036602206e-03
TCMD16197
Neointima
1.0077676185e-03
TCMD13302
Lewy Body Disease
1.0089118454e-03
TCMD16311
Nephrocalcinosis
1.0164540045e-03
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