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Basic Information
Basic Information
Structure Compound Image
ID TCMI31469
Ingredient name Picropolygamain
Formula C20H16O6
PubChem CID 10338061
IUPAC name (5R,5aS,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Isomeric SMILES C1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 352.09 Volume 337.424 Density 1.043
nHA 6 nHD 0 nRot 1
nRing 6 MaxRing 16 nHet 6
Eye Irritation 0.326 fChar 0 nRig 30
Flexibility 0.033 Stereo Centers 3 TPSA 63.22
logS -5.0 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) 352.09 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.735
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.162 H-HT 0.179 DILI 0.853
AMES 0.2 Rat Oral Acute Toxicity 0.045 FDAMDD 0.947
Skin Sensitization 0.109 Carcinogencity 0.868 Eye Corrosion 0.003
Eye Irritation 0.326 Respiratory Toxicity 0.873 Bioconcentration Factors 2.501
IGC50 4.599 LC50FM LC50DM 6.691
NR-AR 0.55 NR-AR-LBD 0.142 NR-AhR 0.934
NR-Aromatase 0.125 NR-ER 0.715 NR-ER-LBD 0.768
NR-PPAR-gamma 0.001 SR-ARE 0.593 SR-ATAD5 0.926
SR-HSE 0.377 SR-MMP 0.847
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08685 Febrile Convulsions 1.0066142491e-02
TCMD09466 Germ Cell Cancer 1.0156020284e-03
TCMD06164 Cystic Fibrosis 1.0203884052e-04
TCMD13106 Leiomyosarcoma of uterus 1.0291405850e-05
TCMD17748 Ovarian Failure, Premature 1.0369529761e-03
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