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Basic Information
Structure
ID
TCMI03816
Ingredient name
1,5-Dihydroxynaphthalene
Formula
C10H8O2
PubChem CID
6749
InChIKey
BOKGTLAJQHTOKE-UHFFFAOYSA-N
IUPAC name
naphthalene-1,5-diol
Canonical SMILES
C1=CC2=C(C=CC=C2O)C(=C1)O
Isomeric SMILES
C1=CC2=C(C=CC=C2O)C(=C1)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
160.17
Volume
168.802
Density
0.948
nHA
2
nHD
2
nRot
0
nRing
2
MaxRing
10
nHet
2
Eye Irritation
0.994
fChar
0
nRig
11
Flexibility
0
Stereo Centers
0
TPSA
40.46
logS
-3.0
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)
160.17
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
:
0.62
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.007
H-HT
0.015
DILI
0.345
AMES
0.667
Rat Oral Acute Toxicity
0.788
FDAMDD
0.194
Skin Sensitization
0.943
Carcinogencity
0.819
Eye Corrosion
0.736
Eye Irritation
0.994
Respiratory Toxicity
0.933
Bioconcentration Factors
1.224
IGC50
4.335
LC50FM
LC50DM
5.114
NR-AR
0.026
NR-AR-LBD
0.023
NR-AhR
0.935
NR-Aromatase
0.372
NR-ER
0.593
NR-ER-LBD
0.924
NR-PPAR-gamma
0.704
SR-ARE
0.899
SR-ATAD5
0.383
SR-HSE
0.896
SR-MMP
0.914
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10673
HIV Infections
2.1572889964e-02
TCMD01092
Akinetic Petit Mal
2.7435633669e-02
TCMD12194
Intellectual Disability
4.1416287778e-02
TCMD14561
megaloblastic anemia
7.6864503660e-03
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