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Basic Information
Basic Information
Structure Compound Image
ID TCMI00538
Ingredient name Baptifoline
Formula C15H20N2O2
PubChem CID 621307
InChIKey AOOCSKCGZYCEJX-UHFFFAOYSA-N
IUPAC name 12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
Canonical SMILES C1CN2CC3CC(C2CC1O)CN4C3=CC=CC4=O
Isomeric SMILES C1CN2CC3CC(C2CC1O)CN4C3=CC=CC4=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 260.15 Volume 265.435 Density 0.98
nHA 4 nHD 1 nRot 0
nRing 4 MaxRing 16 nHet 4
Eye Irritation 0.026 fChar 0 nRig 21
Flexibility 0 Stereo Centers 4 TPSA 45.47
logS -1.0 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) 260.15 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.75
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.216 H-HT 0.638 DILI 0.03
AMES 0.09 Rat Oral Acute Toxicity 0.26 FDAMDD 0.955
Skin Sensitization 0.071 Carcinogencity 0.89 Eye Corrosion 0.003
Eye Irritation 0.026 Respiratory Toxicity 0.504 Bioconcentration Factors 0.717
IGC50 2.947 LC50FM LC50DM 4.561
NR-AR 0.013 NR-AR-LBD 0.002 NR-AhR 0.011
NR-Aromatase 0.002 NR-ER 0.172 NR-ER-LBD 0.056
NR-PPAR-gamma 0.006 SR-ARE 0.028 SR-ATAD5 0.007
SR-HSE 0.022 SR-MMP 0.011
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD07232 Dyslipidemias 1.0047617780e-02
TCMD18191 Parotid Neoplasms 1.0047978103e-02
TCMD01005 Affective Disorders, Psychotic 1.0133959112e-02
TCMD21694 small cell carcinoma 1.0202562190e-02
TCMD16043 Myotonic Dystrophy 1.0350382149e-02
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