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Basic Information
Structure
ID
TCMI25751
Ingredient name
Hydron;phenoxide
Formula
C6H6O
PubChem CID
20488062
InChIKey
ISWSIDIOOBJBQZ-UHFFFAOYSA-N
IUPAC name
hydron;phenoxide
Canonical SMILES
C1=CC=C(C=C1)O
Isomeric SMILES
[H+].C1=CC=C(C=C1)[O-]
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
94.11
Volume
104.657
Density
0.899
nHA
1
nHD
1
nRot
0
nRing
1
MaxRing
6
nHet
1
Eye Irritation
0.995
fChar
0
nRig
6
Flexibility
0
Stereo Centers
0
TPSA
20.23
logS
0.0
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)
94.11
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.515
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.024
H-HT
0.043
DILI
0.051
AMES
0.056
Rat Oral Acute Toxicity
0.852
FDAMDD
0.016
Skin Sensitization
0.801
Carcinogencity
0.468
Eye Corrosion
0.986
Eye Irritation
0.995
Respiratory Toxicity
0.527
Bioconcentration Factors
0.878
IGC50
3.02
LC50FM
LC50DM
4.132
NR-AR
0.017
NR-AR-LBD
0.011
NR-AhR
0.037
NR-Aromatase
0.007
NR-ER
0.516
NR-ER-LBD
0.703
NR-PPAR-gamma
0.002
SR-ARE
0.034
SR-ATAD5
0.02
SR-HSE
0.023
SR-MMP
0.227
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD02459
Bacterial Infections
1.0039801350e-03
TCMD05960
COVID-19
1.0131588141e-05
TCMD01005
Affective Disorders, Psychotic
1.0133959112e-02
TCMD20115
Rectal Carcinoma
1.0177075754e-02
TCMD12826
klippel-trenaunay-weber syndrome
1.0257940234e-03
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