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Basic Information
Basic Information
Structure Compound Image
ID TCMI22672
Ingredient name Endosulfan
Formula C9H6Cl6O3S
PubChem CID 3224
InChIKey RDYMFSUJUZBWLH-UHFFFAOYSA-N
IUPAC name 1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
Canonical SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Isomeric SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 406.9 Volume 272.061 Density 1.484
nHA 3 nHD 0 nRot 0
nRing 3 MaxRing 11 nHet 10
Eye Irritation 0.974 fChar 0 nRig 15
Flexibility 0 Stereo Centers 4 TPSA 35.53
logS -6.0 logP logD 3.0
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) 406.9 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 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  :  0.575
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.04 H-HT 0.517 DILI 0.937
AMES 0.491 Rat Oral Acute Toxicity 0.935 FDAMDD 0.93
Skin Sensitization 0.954 Carcinogencity 0.31 Eye Corrosion 0.737
Eye Irritation 0.974 Respiratory Toxicity 0.98 Bioconcentration Factors 3.331
IGC50 5.07 LC50FM LC50DM 5.626
NR-AR 0.018 NR-AR-LBD 0.005 NR-AhR 0.045
NR-Aromatase 0.95 NR-ER 0.099 NR-ER-LBD 0.09
NR-PPAR-gamma 0.009 SR-ARE 0.881 SR-ATAD5 0.012
SR-HSE 0.968 SR-MMP 0.968
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22839 Tachycardia, Ectopic Atrial 1.0017562571e-03
TCMD20888 Salivary gland carcinoma 1.0057374187e-02
TCMD13440 liposarcoma 1.0081343786e-02
TCMD12080 Influenza A 1.0183925756e-04
TCMD10111 Hematologic Neoplasms 1.0194399118e-02
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