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Basic Information
Basic Information
Structure Compound Image
ID TCMI29744
Ingredient name nauclealine A
Formula C20H14N2O3
PubChem CID 5324480
InChIKey PFHFCRSABQWBLK-UHFFFAOYSA-N
IUPAC name 19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione
Canonical SMILES C=CC1=COC(=O)C2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Isomeric SMILES C=CC1=COC(=O)C2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 330.3 Volume 333.693 Density 0.989
nHA 5 nHD 1 nRot 1
nRing 5 MaxRing 21 nHet 5
Eye Irritation 0.385 fChar 0 nRig 28
Flexibility 0.036 Stereo Centers 0 TPSA 68
logS -6.0 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) 330.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.582
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.022 H-HT 0.505 DILI 0.743
AMES 0.326 Rat Oral Acute Toxicity 0.41 FDAMDD 0.895
Skin Sensitization 0.566 Carcinogencity 0.9 Eye Corrosion 0.005
Eye Irritation 0.385 Respiratory Toxicity 0.969 Bioconcentration Factors 1.549
IGC50 4.512 LC50FM LC50DM 5.796
NR-AR 0.008 NR-AR-LBD 0.469 NR-AhR 0.964
NR-Aromatase 0.835 NR-ER 0.508 NR-ER-LBD 0.538
NR-PPAR-gamma 0.931 SR-ARE 0.878 SR-ATAD5 0.66
SR-HSE 0.384 SR-MMP 0.795
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04298 Chagas' disease without mention of organ involvement 1.0428548863e-04
TCMD01309 Alzheimer disease, familial, type 3 1.0531801822e-04
TCMD10735 Hormone refractory prostate cancer 1.0563845844e-03
TCMD04790 Chronic kidney disease stage 5 1.0596652819e-03
TCMD10752 HTLV-I Infections 1.0662419359e-03
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