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Basic Information
Basic Information
Structure Compound Image
ID TCMI01123
Ingredient name [(1R,3S,4S,6R,7S,8S)-4-acetyloxy-3-(chloromethyl)-6-hydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-yl] 3-methylbutanoate
Formula C17H23ClO7
PubChem CID 71545266
InChIKey OUBHXEKNEPTQMP-MCBDXXDLSA-N
IUPAC name [(1R,3S,4S,6R,7S,8S)-4-acetyloxy-3-(chloromethyl)-6-hydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-yl] 3-methylbutanoate
Canonical SMILES CC(C)CC(=O)OC1C2C3(CC(C2(OC(C3=C)O1)CCl)OC(=O)C)O
Isomeric SMILES CC(C)CC(=O)O[C@H]1[C@H]2[C@@]3(C[C@@H]([C@]2(O[C@@H](C3=C)O1)CCl)OC(=O)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 374.81 Volume 345.752 Density 1.082
nHA 7 nHD 1 nRot 7
nRing 4 MaxRing 0 nHet 8
Eye Irritation 0.659 fChar 0 nRig 15
Flexibility 0.467 Stereo Centers 6 TPSA 91.29
logS -5.0 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) 374.81 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.443
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.006 H-HT 0.631 DILI 0.897
AMES 0.982 Rat Oral Acute Toxicity 0.915 FDAMDD 0.255
Skin Sensitization 0.602 Carcinogencity 0.801 Eye Corrosion 0.911
Eye Irritation 0.659 Respiratory Toxicity 0.866 Bioconcentration Factors 0.569
IGC50 3.612 LC50FM LC50DM 5.164
NR-AR 0.794 NR-AR-LBD 0.886 NR-AhR 0.004
NR-Aromatase 0.608 NR-ER 0.591 NR-ER-LBD 0.154
NR-PPAR-gamma 0.049 SR-ARE 0.281 SR-ATAD5 0.6
SR-HSE 0.101 SR-MMP 0.276
Basic Information
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