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Basic Information
Basic Information
Structure Compound Image
ID TCMI05833
Ingredient name (1S,15S)-15-methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12-dien-3-one
Formula C15H19NO3
PubChem CID 3084154
InChIKey QVOZBDJFWDSZQW-WFASDCNBSA-N
IUPAC name (1S,15S)-15-methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12-dien-3-one
Canonical SMILES COC1CC=C2CCN3C2(C1)C4=C(CC3)COC4=O
Isomeric SMILES CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC4=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 261.32 Volume 263.228 Density 0.992
nHA 4 nHD 0 nRot 1
nRing 4 MaxRing 16 nHet 4
Eye Irritation 0.023 fChar 0 nRig 20
Flexibility 0.05 Stereo Centers 2 TPSA 38.77
logS -2.0 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) 261.32 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.528
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.01 H-HT 0.081 DILI 0.148
AMES 0.985 Rat Oral Acute Toxicity 0.177 FDAMDD 0.948
Skin Sensitization 0.547 Carcinogencity 0.956 Eye Corrosion 0.004
Eye Irritation 0.023 Respiratory Toxicity 0.934 Bioconcentration Factors 0.039
IGC50 2.744 LC50FM LC50DM 3.361
NR-AR 0.007 NR-AR-LBD 0.01 NR-AhR 0.137
NR-Aromatase 0.034 NR-ER 0.102 NR-ER-LBD 0.277
NR-PPAR-gamma 0.007 SR-ARE 0.208 SR-ATAD5 0.005
SR-HSE 0.159 SR-MMP 0.011
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD16208 Neonatal diabetes mellitus 1.1065171791e-02
TCMD15321 MIXED LINEAGE LEUKEMIA 1.2433363583e-02
TCMD14137 Malignant neoplasm of colon and/or rectum 1.2611416837e-02
TCMD00527 Acute myelomonocytic leukemia 1.2924372312e-03
TCMD13842 Lymphoplasmacytic Lymphoma 1.3135516254e-03
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