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Basic Information
Basic Information
Structure Compound Image
ID TCMI00072
Ingredient name (1R,2R,5R,9S,17S)-5-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Formula C15H24N2O2
PubChem CID 15385683
InChIKey WZKRTWRYJWGESZ-MRTXSQPYSA-N
IUPAC name (1R,2R,5R,9S,17S)-5-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Canonical SMILES C1CC2CN3C(CCC(C3=O)O)C4C2N(C1)CCC4
Isomeric SMILES C1C[C@H]2CN3[C@H](CC[C@H](C3=O)O)[C@@H]4[C@H]2N(C1)CCC4
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 264.36 Volume 270.708 Density 0.976
nHA 4 nHD 1 nRot 0
nRing 4 MaxRing 16 nHet 4
Eye Irritation 0.217 fChar 0 nRig 21
Flexibility 0 Stereo Centers 5 TPSA 43.78
logS -1.0 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) 264.36 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.705
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.034 H-HT 0.722 DILI 0.694
AMES 0.022 Rat Oral Acute Toxicity 0.08 FDAMDD 0.326
Skin Sensitization 0.76 Carcinogencity 0.31 Eye Corrosion 0.026
Eye Irritation 0.217 Respiratory Toxicity 0.9 Bioconcentration Factors 0.432
IGC50 2.482 LC50FM LC50DM 3.602
NR-AR 0.559 NR-AR-LBD 0.002 NR-AhR 0.014
NR-Aromatase 0.014 NR-ER 0.552 NR-ER-LBD 0.01
NR-PPAR-gamma 0.005 SR-ARE 0.259 SR-ATAD5 0.008
SR-HSE 0.033 SR-MMP 0.025
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD17773 ovarian neoplasm 1.3081988293e-02
TCMD17614 Osteopenia 1.5384324635e-02
TCMD14204 Malignant neoplasm of thyroid 1.7792149451e-02
TCMD13230 Leukemogenesis 2.0854823760e-02
TCMD14130 Malignant neoplasm of breast 2.1313767017e-02
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