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Basic Information
Basic Information
Structure Compound Image
ID TCMI04917
Ingredient name 1-{[4-Hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Formula C37H42N2O6
PubChem CID 10100278
InChIKey AJPXZTKPPINUKN-UHFFFAOYSA-N
IUPAC name 1-[[4-hydroxy-3-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Canonical SMILES CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC
Isomeric SMILES CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 610.7 Volume 640.267 Density 0.953
nHA 8 nHD 2 nRot 9
nRing 6 MaxRing 10 nHet 8
Eye Irritation 0.004 fChar 0 nRig 34
Flexibility 0.265 Stereo Centers 2 TPSA 83.86
logS -3.0 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) 610.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.224
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.967 H-HT 0.095 DILI 0.302
AMES 0.097 Rat Oral Acute Toxicity 0.19 FDAMDD 0.947
Skin Sensitization 0.919 Carcinogencity 0.033 Eye Corrosion 0.003
Eye Irritation 0.004 Respiratory Toxicity 0.402 Bioconcentration Factors 1.149
IGC50 5.391 LC50FM LC50DM 7.258
NR-AR 0.59 NR-AR-LBD 0.012 NR-AhR 0.467
NR-Aromatase 0.481 NR-ER 0.192 NR-ER-LBD 0.128
NR-PPAR-gamma 0.007 SR-ARE 0.546 SR-ATAD5 0.074
SR-HSE 0.015 SR-MMP 0.739
Basic Information
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