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Basic Information
Basic Information
Structure Compound Image
ID TCMI30114
Ingredient name Norisocorydine
Formula C19H21NO4
PubChem CID 12313549
InChIKey OHDQLTAYHMLRBA-LBPRGKRZSA-N
IUPAC name (6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
Canonical SMILES COC1=C(C2=C(CC3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
Isomeric SMILES COC1=C(C2=C(C[C@H]3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 327.4 Volume 333.293 Density 0.982
nHA 5 nHD 2 nRot 3
nRing 4 MaxRing 16 nHet 5
Eye Irritation 0.011 fChar 0 nRig 20
Flexibility 0.15 Stereo Centers 1 TPSA 59.95
logS -2.0 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) 327.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.908
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.504 H-HT 0.367 DILI 0.413
AMES 0.43 Rat Oral Acute Toxicity 0.831 FDAMDD 0.966
Skin Sensitization 0.501 Carcinogencity 0.047 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.909 Bioconcentration Factors 1.645
IGC50 4.283 LC50FM LC50DM 7.056
NR-AR 0.013 NR-AR-LBD 0.041 NR-AhR 0.934
NR-Aromatase 0.772 NR-ER 0.188 NR-ER-LBD 0.107
NR-PPAR-gamma 0.044 SR-ARE 0.786 SR-ATAD5 0.88
SR-HSE 0.544 SR-MMP 0.866
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12194 Intellectual Disability 1.0016072119e-06
TCMD04234 Cervical Adenoid Cystic Carcinoma 1.0024844254e-06
TCMD06689 Diabetes Insipidus, Nephrogenic 1.0035744068e-03
TCMD09030 Fractures, Bone 1.0094146381e-03
TCMD12914 Language Disorders 1.0108992370e-04
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