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Basic Information
Basic Information
Structure Compound Image
ID TCMI05364
Ingredient name (13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Formula C19H21NO4
PubChem CID 1152279
InChIKey KNWVMRVOBAFFMH-OAHLLOKOSA-N
IUPAC name (13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Canonical SMILES COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
Isomeric SMILES COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 327.4 Volume 333.293 Density 0.982
nHA 5 nHD 2 nRot 2
nRing 4 MaxRing 18 nHet 5
Eye Irritation 0.04 fChar 0 nRig 21
Flexibility 0.095 Stereo Centers 1 TPSA 62.16
logS -2.0 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) 327.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.888
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.069 H-HT 0.159 DILI 0.269
AMES 0.311 Rat Oral Acute Toxicity 0.493 FDAMDD 0.957
Skin Sensitization 0.813 Carcinogencity 0.152 Eye Corrosion 0.003
Eye Irritation 0.04 Respiratory Toxicity 0.872 Bioconcentration Factors 1.202
IGC50 4.715 LC50FM LC50DM 5.753
NR-AR 0.091 NR-AR-LBD 0.032 NR-AhR 0.911
NR-Aromatase 0.311 NR-ER 0.32 NR-ER-LBD 0.025
NR-PPAR-gamma 0.062 SR-ARE 0.557 SR-ATAD5 0.037
SR-HSE 0.517 SR-MMP 0.557
Basic Information
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