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Basic Information
Structure
ID
TCMI06477
Ingredient name
5-Hydroxyindole
Formula
C8H7NO
PubChem CID
16054
InChIKey
LMIQERWZRIFWNZ-UHFFFAOYSA-N
IUPAC name
1H-indol-5-ol
Canonical SMILES
C1=CC2=C(C=CN2)C=C1O
Isomeric SMILES
C1=CC2=C(C=CN2)C=C1O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
133.05
Volume
139.053
Density
0.957
nHA
2
nHD
2
nRot
0
nRing
2
MaxRing
9
nHet
2
Eye Irritation
0.992
fChar
0
nRig
10
Flexibility
0
Stereo Centers
0
TPSA
36.02
logS
-2.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
133.05
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.565
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.027
H-HT
0.133
DILI
0.17
AMES
0.387
Rat Oral Acute Toxicity
0.971
FDAMDD
0.645
Skin Sensitization
0.904
Carcinogencity
0.578
Eye Corrosion
0.784
Eye Irritation
0.992
Respiratory Toxicity
0.923
Bioconcentration Factors
0.666
IGC50
3.622
LC50FM
LC50DM
5.244
NR-AR
0.048
NR-AR-LBD
0.003
NR-AhR
0.932
NR-Aromatase
0.527
NR-ER
0.694
NR-ER-LBD
0.911
NR-PPAR-gamma
0.003
SR-ARE
0.756
SR-ATAD5
0.823
SR-HSE
0.858
SR-MMP
0.862
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03196
Breast adenocarcinoma
1.0079360045e-02
TCMD07840
Epilepsy, Familial Temporal Lobe, 1
1.0085497672e-02
TCMD07921
epilepsy/seizure
1.0085497672e-02
TCMD13020
learning disorders
1.0085497672e-02
TCMD13021
Learning Disturbance
1.0085497672e-02
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