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Basic Information
Basic Information
Structure Compound Image
ID TCMI08828
Ingredient name 4-(dipropylsulfamoyl)benzoic acid;N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
Formula C35H44N2O10S
PubChem CID 24848032
InChIKey WFUGJIWKCBYGJL-UHFFFAOYSA-N
IUPAC name 4-(dipropylsulfamoyl)benzoic acid;N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
Canonical SMILES CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Isomeric SMILES CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 684.8 Volume 685.014 Density 0.999
nHA 12 nHD 2 nRot 13
nRing 4 MaxRing 16 nHet 13
Eye Irritation 0.006 fChar 0 nRig 29
Flexibility 0.448 Stereo Centers 1 TPSA 157.77
logS -4.0 logP logD 2.0
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) 684.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.264
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.326 H-HT 0.828 DILI 0.991
AMES 0.014 Rat Oral Acute Toxicity 0.019 FDAMDD 0.265
Skin Sensitization 0.01 Carcinogencity 0.032 Eye Corrosion 0.003
Eye Irritation 0.006 Respiratory Toxicity 0.01 Bioconcentration Factors 0.646
IGC50 3.199 LC50FM LC50DM 4.536
NR-AR 0.826 NR-AR-LBD 0.105 NR-AhR 0.126
NR-Aromatase 0.288 NR-ER 0.37 NR-ER-LBD 0.053
NR-PPAR-gamma 0.664 SR-ARE 0.693 SR-ATAD5 0.331
SR-HSE 0.021 SR-MMP 0.556
Basic Information
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