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Basic Information
Basic Information
Structure Compound Image
ID TCMI16274
Ingredient name Adipedatol
Formula C29H48O2
PubChem CID 12127456
InChIKey IYQQDCQCRWKPQB-GCTDZDKKSA-N
Canonical SMILES CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C46CCC5C(OC6)(C)O)C)C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 428.7 Volume 476.382 Density 0.899
nHA 2 nHD 1 nRot 0
nRing 6 MaxRing 7 nHet 2
Eye Irritation 0.403 fChar 0 nRig 29
Flexibility 0 Stereo Centers 10 TPSA 29.46
logS -6.0 logP logD 5.0
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) 428.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.442
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.109 H-HT 0.309 DILI 0.103
AMES 0.012 Rat Oral Acute Toxicity 0.038 FDAMDD 0.236
Skin Sensitization 0.933 Carcinogencity 0.026 Eye Corrosion 0.017
Eye Irritation 0.403 Respiratory Toxicity 0.948 Bioconcentration Factors 2.391
IGC50 5.342 LC50FM LC50DM 6.36
NR-AR 0.01 NR-AR-LBD 0.249 NR-AhR 0
NR-Aromatase 0.488 NR-ER 0.315 NR-ER-LBD 0.732
NR-PPAR-gamma 0.011 SR-ARE 0.072 SR-ATAD5 0.009
SR-HSE 0.041 SR-MMP 0.554
Basic Information
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