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Basic Information
Basic Information
Structure Compound Image
ID TCMI28904
Ingredient name 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula C28H48O
PubChem CID 86509
InChIKey PUGBZUWUTZUUCP-UHFFFAOYSA-N
IUPAC name 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
Isomeric SMILES CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 400.691 Volume 464.772 Density 0.861
nHA 1 nHD 1 nRot 5
nRing 4 MaxRing 17 nHet 1
Eye Irritation 0.013 fChar 0 nRig 20
Flexibility 0.25 Stereo Centers 9 TPSA 20.23
logS -7.0 logP logD 6.0
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) 400.691 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.47
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.011 H-HT 0.094 DILI 0.053
AMES 0.018 Rat Oral Acute Toxicity 0.042 FDAMDD 0.691
Skin Sensitization 0.056 Carcinogencity 0.033 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.757 Bioconcentration Factors 3.141
IGC50 5.301 LC50FM LC50DM 6.497
NR-AR 0.001 NR-AR-LBD 0.002 NR-AhR 0
NR-Aromatase 0.006 NR-ER 0.387 NR-ER-LBD 0.905
NR-PPAR-gamma 0.011 SR-ARE 0.057 SR-ATAD5 0.001
SR-HSE 0.055 SR-MMP 0.924
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11028 Hyperparathyroidism, Secondary 1.0001821022e-03
TCMD06317 Deficiency of monooxygenase 1.0111616114e-11
TCMD00068 Abacavir Allergy 1.0266898010e-03
TCMD09847 Granulomatous Amebic Encephalitis 1.0266898010e-03
TCMD05904 Coronary Thrombosis 1.0286268890e-04
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