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Basic Information
Basic Information
Structure Compound Image
ID TCMI18279
Ingredient name 1,3-Dibenzylisoquinoline
Formula C23H19N
PubChem CID 22169421
InChIKey BJWWOUUGCAPHOV-UHFFFAOYSA-N
IUPAC name 1,3-dibenzylisoquinoline
Canonical SMILES C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C(=N2)CC4=CC=CC=C4
Isomeric SMILES C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C(=N2)CC4=CC=CC=C4
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 309.412 Volume 354.134 Density 0.873
nHA 1 nHD 0 nRot 4
nRing 4 MaxRing 10 nHet 1
Eye Irritation 0.301 fChar 0 nRig 23
Flexibility 0.174 Stereo Centers 0 TPSA 12.89
logS -6.0 logP logD 4.0
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) 309.412 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.491
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.39 H-HT 0.544 DILI 0.922
AMES 0.735 Rat Oral Acute Toxicity 0.02 FDAMDD 0.726
Skin Sensitization 0.609 Carcinogencity 0.689 Eye Corrosion 0.003
Eye Irritation 0.301 Respiratory Toxicity 0.711 Bioconcentration Factors 2.792
IGC50 4.967 LC50FM LC50DM 5.566
NR-AR 0.045 NR-AR-LBD 0.019 NR-AhR 0.293
NR-Aromatase 0.02 NR-ER 0.55 NR-ER-LBD 0.062
NR-PPAR-gamma 0.717 SR-ARE 0.238 SR-ATAD5 0.035
SR-HSE 0.119 SR-MMP 0.68
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04298 Chagas' disease without mention of organ involvement 1.0030369119e-02
TCMD16005 MYOPATHY, MYOFIBRILLAR, DESMIN-RELATED 1.0067745550e-04
TCMD18437 Periodontitis 1.0651233651e-02
TCMD13727 Lyme Disease 1.0703132514e-02
TCMD00943 Adult type dermatomyositis 1.0898966851e-02
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