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Basic Information
Basic Information
Structure Compound Image
ID TCMI19763
Ingredient name (3aS)-8b-[(3aS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
Formula C22H26N4
PubChem CID 138857792
InChIKey HOYXPMHLHJOGHD-PHZLKFDYSA-N
IUPAC name (3aS)-8b-[(3aS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
Canonical SMILES CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4NC6=CC=CC=C56)C
Isomeric SMILES CN1CCC2([C@H]1NC3=CC=CC=C32)C45CCN([C@@H]4NC6=CC=CC=C56)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 346.5 Volume 365.898 Density 0.946
nHA 4 nHD 2 nRot 1
nRing 6 MaxRing 12 nHet 4
Eye Irritation 0.012 fChar 0 nRig 28
Flexibility 0.036 Stereo Centers 4 TPSA 30.54
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) 346.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.831
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.042 H-HT 0.191 DILI 0.033
AMES 0.623 Rat Oral Acute Toxicity 0.992 FDAMDD 0.951
Skin Sensitization 0.754 Carcinogencity 0.481 Eye Corrosion 0.003
Eye Irritation 0.012 Respiratory Toxicity 0.921 Bioconcentration Factors 1.132
IGC50 2.588 LC50FM LC50DM 4.591
NR-AR 0.003 NR-AR-LBD 0.003 NR-AhR 0.904
NR-Aromatase 0.119 NR-ER 0.238 NR-ER-LBD 0.01
NR-PPAR-gamma 0.003 SR-ARE 0.109 SR-ATAD5 0.015
SR-HSE 0.006 SR-MMP 0.444
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14112 Malignant mesothelioma 1.0024643337e-02
TCMD08671 Fatty Liver Disease 1.0042476904e-03
TCMD12663 Juvenile psoriatic arthritis 1.0138744469e-02
TCMD00781 Adrenal Gland Pheochromocytoma 1.0164506948e-03
TCMD12806 Klatskin Tumor 1.0164506948e-03
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