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Basic Information
Basic Information
Structure Compound Image
ID TCMI15615
Ingredient name 9-Methylfluorene
Formula C14H12
PubChem CID 17299
InChIKey ZVEJRZRAUYJYCO-UHFFFAOYSA-N
IUPAC name 9-methyl-9H-fluorene
Canonical SMILES CC1C2=CC=CC=C2C3=CC=CC=C13
Isomeric SMILES CC1C2=CC=CC=C2C3=CC=CC=C13
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 180.25 Volume 209.212 Density 0.861
nHA 0 nHD 0 nRot 0
nRing 3 MaxRing 13 nHet 0
Eye Irritation 0.988 fChar 0 nRig 15
Flexibility 0 Stereo Centers 0 TPSA 0
logS -5.0 logP logD 4.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 180.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.578
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.038 H-HT 0.109 DILI 0.728
AMES 0.788 Rat Oral Acute Toxicity 0.257 FDAMDD 0.075
Skin Sensitization 0.158 Carcinogencity 0.693 Eye Corrosion 0.382
Eye Irritation 0.988 Respiratory Toxicity 0.037 Bioconcentration Factors 2.895
IGC50 4.371 LC50FM LC50DM 6.003
NR-AR 0.518 NR-AR-LBD 0.011 NR-AhR 0.135
NR-Aromatase 0.041 NR-ER 0.731 NR-ER-LBD 0.53
NR-PPAR-gamma 0.02 SR-ARE 0.226 SR-ATAD5 0.396
SR-HSE 0.019 SR-MMP 0.249
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08876 First myocardial infarction 1.0105507715e-04
TCMD04127 Cerebral artery occlusion 1.0129053885e-02
TCMD10344 Hepatosplenic T-cell lymphoma 1.0129053885e-02
TCMD10756 Human anaplasmosis due to Anaplasma phagocytophilum 1.0129053885e-02
TCMD13709 Lupus Erythematosus, Discoid 1.0268805150e-02
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