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Basic Information
Basic Information
Structure Compound Image
ID TCMI19313
Ingredient name (1R,3Z,6R,7Z,9S,11Z,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,5,20-trione
Formula C32H36N2O5
PubChem CID 102093916
InChIKey VUEFRYQBOMQOMV-QGODYLGVSA-N
IUPAC name (1R,3Z,6R,7Z,9S,11Z,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,5,20-trione
Canonical SMILES CC1CC=CC2C(C(=C(C3C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C)O
Isomeric SMILES C[C@H]/1C/C=C\[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)/C=C\C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 528.6 Volume 556.189 Density 0.95
nHA 7 nHD 4 nRot 2
nRing 5 MaxRing 20 nHet 7
Eye Irritation 0.009 fChar 0 nRig 35
Flexibility 0.057 Stereo Centers 7 TPSA 119.49
logS -4.0 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) 528.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.35
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.078 H-HT 0.512 DILI 0.392
AMES 0.172 Rat Oral Acute Toxicity 0.896 FDAMDD 0.982
Skin Sensitization 0.742 Carcinogencity 0.024 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.956 Bioconcentration Factors 0.916
IGC50 5.016 LC50FM LC50DM 7.236
NR-AR 0.01 NR-AR-LBD 0.005 NR-AhR 0.923
NR-Aromatase 0.575 NR-ER 0.166 NR-ER-LBD 0.007
NR-PPAR-gamma 0.063 SR-ARE 0.92 SR-ATAD5 0.111
SR-HSE 0.518 SR-MMP 0.825
Basic Information
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