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Basic Information
Basic Information
Structure Compound Image
ID TCMI13020
Ingredient name (24R)-5-Ergosten-3|A-ol
Formula C28H48O
PubChem CID 51051617
InChIKey CPTCHGRDJMOIJZ-XHTKMIFXSA-N
IUPAC name (8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CC=C(C4)O)C)C
Isomeric SMILES C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC=C(C4)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 400.7 Volume 464.772 Density 0.861
nHA 1 nHD 1 nRot 5
nRing 4 MaxRing 17 nHet 1
Eye Irritation 0.864 fChar 0 nRig 20
Flexibility 0.25 Stereo Centers 9 TPSA 20.23
logS -7.0 logP logD 7.0
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) 400.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.491
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.873 H-HT 0.335 DILI 0.522
AMES 0.002 Rat Oral Acute Toxicity 0.007 FDAMDD 0.071
Skin Sensitization 0.978 Carcinogencity 0.047 Eye Corrosion 0.992
Eye Irritation 0.864 Respiratory Toxicity 0.223 Bioconcentration Factors 3.005
IGC50 5.012 LC50FM LC50DM 5.059
NR-AR 0.042 NR-AR-LBD 0.009 NR-AhR 0.001
NR-Aromatase 0.042 NR-ER 0.165 NR-ER-LBD 0.403
NR-PPAR-gamma 0.005 SR-ARE 0.062 SR-ATAD5 0.005
SR-HSE 0.121 SR-MMP 0.579
Basic Information
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