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Basic Information
Structure
ID
TCMI03203
Ingredient name
Rosiglitazone
Formula
C36H38N6O6S2
PubChem CID
77999
InChIKey
YASAKCUCGLMORW-UHFFFAOYSA-N
IUPAC name
5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Canonical SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3
Isomeric SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
714.23
Volume
350.993
Density
1.017
nHA
6
nHD
1
nRot
7
nRing
3
MaxRing
6
nHet
7
Eye Irritation
0.014
fChar
0
nRig
19
Flexibility
0.368
Stereo Centers
1
TPSA
71.53
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
714.23
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
6
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
7
Yes
Quantitative estimation of drug-likeness
:
0.821
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.092
H-HT
0.843
DILI
0.977
AMES
0.891
Rat Oral Acute Toxicity
0.257
FDAMDD
0.877
Skin Sensitization
0.188
Carcinogencity
0.698
Eye Corrosion
0.003
Eye Irritation
0.014
Respiratory Toxicity
0.32
Bioconcentration Factors
0.686
IGC50
3.199
LC50FM
LC50DM
5.89
NR-AR
0.142
NR-AR-LBD
0.076
NR-AhR
0.774
NR-Aromatase
0.874
NR-ER
0.454
NR-ER-LBD
0.007
NR-PPAR-gamma
0.985
SR-ARE
0.844
SR-ATAD5
0.183
SR-HSE
0.02
SR-MMP
0.76
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10206
Hemophilia A
1.0001479778e-02
TCMD00086
Abducens Nerve Diseases
1.0018657374e-02
TCMD18905
Pleural Neoplasms
1.0018657374e-02
TCMD08121
Erythromelalgia
1.0018890420e-02
TCMD09295
Gastritis, atrophic
1.0022221398e-03
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