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Basic Information
Basic Information
Structure Compound Image
ID TCMI02496
Ingredient name (1S,9S)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol
Formula C19H21NO4
PubChem CID 92856799
InChIKey PLGXEPHZCXBYLP-KBPBESRZSA-N
IUPAC name (1S,9S)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol
Canonical SMILES CN1C2CC3=C(C1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O
Isomeric SMILES CN1[C@H]2CC3=C([C@@H]1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)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 16 nHet 5
Eye Irritation 0.222 fChar 0 nRig 20
Flexibility 0.1 Stereo Centers 2 TPSA 62.16
logS -2.0 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) 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 0.043 H-HT 0.133 DILI 0.773
AMES 0.113 Rat Oral Acute Toxicity 0.765 FDAMDD 0.995
Skin Sensitization 0.757 Carcinogencity 0.307 Eye Corrosion 0.004
Eye Irritation 0.222 Respiratory Toxicity 0.966 Bioconcentration Factors 1.617
IGC50 5.07 LC50FM LC50DM 6.949
NR-AR 0.022 NR-AR-LBD 0.009 NR-AhR 0.845
NR-Aromatase 0.008 NR-ER 0.156 NR-ER-LBD 0.346
NR-PPAR-gamma 0.006 SR-ARE 0.696 SR-ATAD5 0.011
SR-HSE 0.012 SR-MMP 0.761
Basic Information
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