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Basic Information
Basic Information
Structure Compound Image
ID TCMI05055
Ingredient name Malfodicfsixpo-kouxddqnsa-
Formula C27H39NO2
PubChem CID 10573587
InChIKey MALFODICFSIXPO-KOUXDDQNSA-N
IUPAC name (2S,3R,5S)-2-[(1R)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
Canonical SMILES CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O
Isomeric SMILES C[C@H]1C[C@H]([C@@H](NC1)[C@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 409.6 Volume 450.797 Density 0.908
nHA 3 nHD 3 nRot 2
nRing 5 MaxRing 17 nHet 3
Eye Irritation 0.013 fChar 0 nRig 26
Flexibility 0.077 Stereo Centers 8 TPSA 52.49
logS -5.0 logP logD 4.0
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) 409.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.626
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.727 H-HT 0.331 DILI 0.05
AMES 0.05 Rat Oral Acute Toxicity 0.441 FDAMDD 0.923
Skin Sensitization 0.415 Carcinogencity 0.432 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.945 Bioconcentration Factors 2.265
IGC50 4.423 LC50FM LC50DM 5.698
NR-AR 0.028 NR-AR-LBD 0.006 NR-AhR 0.119
NR-Aromatase 0.083 NR-ER 0.513 NR-ER-LBD 0.035
NR-PPAR-gamma 0.005 SR-ARE 0.08 SR-ATAD5 0.008
SR-HSE 0.163 SR-MMP 0.698
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06341 Degenerative brain disorder 1.0481242452e-02
TCMD04883 Chronic respiratory failure 1.0675954407e-06
TCMD11120 Hypertensive heart failure 1.0675954407e-06
TCMD10044 Heart failure with normal ejection fraction 1.0973678448e-04
TCMD00292 Acrokeratoelastoidosis of Costa 1.1190919019e-05
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