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Basic Information
Basic Information
Structure Compound Image
ID TCMI05668
Ingredient name (1R,13S,15R,18R)-15-Methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
Formula C17H19NO4
PubChem CID 12096833
InChIKey YGPRSGKVLATIHT-GNCDUGFZSA-N
IUPAC name (1R,13S,15R,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
Canonical SMILES COC1CC2C3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O
Isomeric SMILES CO[C@@H]1C[C@H]2[C@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 301.34 Volume 295.418 Density 1.019
nHA 5 nHD 1 nRot 1
nRing 5 MaxRing 14 nHet 5
Eye Irritation 0.016 fChar 0 nRig 23
Flexibility 0.043 Stereo Centers 5 TPSA 51.16
logS -3.0 logP logD 1.0
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) 301.34 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.79
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.381 H-HT 0.381 DILI 0.135
AMES 0.589 Rat Oral Acute Toxicity 0.924 FDAMDD 0.992
Skin Sensitization 0.201 Carcinogencity 0.702 Eye Corrosion 0.004
Eye Irritation 0.016 Respiratory Toxicity 0.943 Bioconcentration Factors 1.44
IGC50 3.601 LC50FM LC50DM 5.97
NR-AR 0.021 NR-AR-LBD 0.143 NR-AhR 0.908
NR-Aromatase 0.053 NR-ER 0.361 NR-ER-LBD 0.005
NR-PPAR-gamma 0.002 SR-ARE 0.532 SR-ATAD5 0.088
SR-HSE 0.109 SR-MMP 0.502
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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