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Basic Information
Basic Information
Structure Compound Image
ID TCMI00149
Ingredient name Bicuculline
Formula C20H17NO6
PubChem CID 10237
InChIKey IYGYMKDQCDOMRE-ZWKOTPCHSA-N
IUPAC name (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
Canonical SMILES CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Isomeric SMILES CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 367.11 Volume 348.42 Density 1.054
nHA 7 nHD 0 nRot 1
nRing 6 MaxRing 13 nHet 7
Eye Irritation 0.015 fChar 0 nRig 30
Flexibility 0.033 Stereo Centers 2 TPSA 66.46
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) 367.11 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.718
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.152 H-HT 0.213 DILI 0.493
AMES 0.669 Rat Oral Acute Toxicity 0.418 FDAMDD 0.915
Skin Sensitization 0.067 Carcinogencity 0.914 Eye Corrosion 0.003
Eye Irritation 0.015 Respiratory Toxicity 0.645 Bioconcentration Factors 1.451
IGC50 4.453 LC50FM LC50DM 6.816
NR-AR 0.04 NR-AR-LBD 0.031 NR-AhR 0.91
NR-Aromatase 0.005 NR-ER 0.167 NR-ER-LBD 0.013
NR-PPAR-gamma 0.003 SR-ARE 0.067 SR-ATAD5 0.074
SR-HSE 0.038 SR-MMP 0.421
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06589 Developmental and Epileptic Encephalopathy 43 1.0675954407e-06
TCMD07527 Encephalopathies 1.1595567303e-04
TCMD12643 Juvenile Myoclonic Epilepsy 1.3271459539e-04
TCMD16282 Neoplasms 1.8455852510e-02
TCMD00134 Absence Epilepsy 1.8865421709e-04
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