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Basic Information
Basic Information
Structure Compound Image
ID TCMI32549
Ingredient name [(1S,2S,3S,4S,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
Formula C32H44N2O9
PubChem CID 102004661
InChIKey XTSVKUJYTUPYRJ-AVJHXGJSSA-N
IUPAC name [(1S,2S,3S,4S,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
Canonical SMILES CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Isomeric SMILES CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@]([C@H]31)([C@]5(C[C@@H](C6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 600.7 Volume 590.056 Density 1.017
nHA 11 nHD 4 nRot 9
nRing 7 MaxRing 6 nHet 11
Eye Irritation 0.012 fChar 0 nRig 32
Flexibility 0.281 Stereo Centers 12 TPSA 147.02
logS -3.0 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) 600.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.338
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.151 H-HT 0.268 DILI 0.193
AMES 0.063 Rat Oral Acute Toxicity 0.079 FDAMDD 0.114
Skin Sensitization 0.886 Carcinogencity 0.553 Eye Corrosion 0.003
Eye Irritation 0.012 Respiratory Toxicity 0.996 Bioconcentration Factors -0.064
IGC50 1.747 LC50FM LC50DM 3.52
NR-AR 0.998 NR-AR-LBD 0.969 NR-AhR 0.011
NR-Aromatase 0.828 NR-ER 0.878 NR-ER-LBD 0.007
NR-PPAR-gamma 0.003 SR-ARE 0.057 SR-ATAD5 0.174
SR-HSE 0.001 SR-MMP 0.737
Basic Information
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