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Basic Information
Basic Information
Structure Compound Image
ID TCMI20710
Ingredient name Crotonosine, 6-methyl-
Formula C18H19NO3
PubChem CID 91741485
InChIKey YLOJOYVVROBKHA-CYBMUJFWSA-N
IUPAC name (4R)-10-hydroxy-11-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
Canonical SMILES CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)OC)O
Isomeric SMILES CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 297.3 Volume 307.207 Density 0.967
nHA 4 nHD 1 nRot 1
nRing 4 MaxRing 11 nHet 4
Eye Irritation 0.014 fChar 0 nRig 21
Flexibility 0.048 Stereo Centers 1 TPSA 49.77
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) 297.3 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) 1 Yes
Quantitative estimation of drug-likeness  :  0.864
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.754 H-HT 0.402 DILI 0.021
AMES 0.022 Rat Oral Acute Toxicity 0.484 FDAMDD 0.956
Skin Sensitization 0.868 Carcinogencity 0.911 Eye Corrosion 0.003
Eye Irritation 0.014 Respiratory Toxicity 0.964 Bioconcentration Factors 1.49
IGC50 4.27 LC50FM LC50DM 5.212
NR-AR 0.011 NR-AR-LBD 0.556 NR-AhR 0.878
NR-Aromatase 0.223 NR-ER 0.181 NR-ER-LBD 0.065
NR-PPAR-gamma 0.06 SR-ARE 0.496 SR-ATAD5 0.015
SR-HSE 0.517 SR-MMP 0.398
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10752 HTLV-I Infections 1.0038481934e-03
TCMD06134 cyclopia sequence 1.0066286409e-03
TCMD12843 Korsakoff Syndrome 1.0066286409e-03
TCMD14335 Marchiafava-Bignami Disease 1.0066286409e-03
TCMD18208 Paroxysmal nonkinesigenic dyskinesia 1.0075895140e-02
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