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Basic Information
Basic Information
Structure Compound Image
ID TCMI00152
Ingredient name Canadine
Formula C20H21NO4
PubChem CID 34458
InChIKey VZTUIEROBZXUFA-UHFFFAOYSA-N
IUPAC name 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
Canonical SMILES COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
Isomeric SMILES COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 339.391 Volume 342.033 Density 0.992
nHA 5 nHD 0 nRot 2
nRing 5 MaxRing 21 nHet 5
Eye Irritation 0.012 fChar 0 nRig 25
Flexibility 0.08 Stereo Centers 1 TPSA 40.16
logS -2.0 logP logD 3.0
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) 339.391 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.841
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.283 H-HT 0.146 DILI 0.368
AMES 0.298 Rat Oral Acute Toxicity 0.605 FDAMDD 0.916
Skin Sensitization 0.212 Carcinogencity 0.9 Eye Corrosion 0.003
Eye Irritation 0.012 Respiratory Toxicity 0.919 Bioconcentration Factors 2.755
IGC50 4.175 LC50FM LC50DM 6.144
NR-AR 0.035 NR-AR-LBD 0.079 NR-AhR 0.927
NR-Aromatase 0.253 NR-ER 0.177 NR-ER-LBD 0.513
NR-PPAR-gamma 0.004 SR-ARE 0.241 SR-ATAD5 0.138
SR-HSE 0.031 SR-MMP 0.371
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14291 Mammary Neoplasms, Human 1.0017217398e-08
TCMD02924 Bladder neck obstruction 1.0156020284e-03
TCMD20888 Salivary gland carcinoma 1.0156020284e-03
TCMD06843 Differentiated Thyroid Gland Carcinoma 1.0172281966e-02
TCMD12399 Invasive Ductal Breast Carcinoma 1.0191764190e-04
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