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Basic Information
Basic Information
Structure Compound Image
ID TCMI31003
Ingredient name Peimisine
Formula C27H41NO3
PubChem CID 161294
InChIKey KYELXPJVGNZIGC-GKFGJCLESA-N
IUPAC name (3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
Canonical SMILES CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
Isomeric SMILES C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 143.13 Volume 158.155 Density 0.905
nHA 2 nHD 2 nRot 2
nRing 1 MaxRing 6 nHet 2
Eye Irritation 0.931 fChar 0 nRig 6
Flexibility 0.333 Stereo Centers 2 TPSA 32.26
logS 0.0 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) 143.13 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.602
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.031 H-HT 0.718 DILI 0.023
AMES 0.071 Rat Oral Acute Toxicity 0.136 FDAMDD 0.85
Skin Sensitization 0.928 Carcinogencity 0.671 Eye Corrosion 0.971
Eye Irritation 0.931 Respiratory Toxicity 0.947 Bioconcentration Factors 0.313
IGC50 2.1 LC50FM LC50DM 3.433
NR-AR 0.004 NR-AR-LBD 0.002 NR-AhR 0.025
NR-Aromatase 0.003 NR-ER 0.208 NR-ER-LBD 0.004
NR-PPAR-gamma 0.005 SR-ARE 0.03 SR-ATAD5 0.012
SR-HSE 0.005 SR-MMP 0.005
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD21084 Scoliosis, unspecified 1.0063775614e-02
TCMD03584 Carcinoma of Male Breast 1.0080625200e-04
TCMD22858 TARSAL-CARPAL COALITION SYNDROME 1.0175332995e-03
TCMD02303 Autoimmune Diseases 1.0268535055e-02
TCMD03634 Cardiac fibrosis 1.0331530542e-05
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