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Basic Information
Basic Information
Structure Compound Image
ID TCMI08622
Ingredient name (3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula C28H44O
PubChem CID 21775588
InChIKey DNVPQKQSNYMLRS-KQYMERMZSA-N
IUPAC name (3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Isomeric SMILES C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 396.6 Volume 459.499 Density 0.863
nHA 1 nHD 1 nRot 4
nRing 4 MaxRing 17 nHet 1
Eye Irritation 0.035 fChar 0 nRig 21
Flexibility 0.19 Stereo Centers 8 TPSA 20.23
logS -7.0 logP logD 5.0
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) 396.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.493
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.014 H-HT 0.082 DILI 0.025
AMES 0.018 Rat Oral Acute Toxicity 0.917 FDAMDD 0.846
Skin Sensitization 0.628 Carcinogencity 0.02 Eye Corrosion 0.003
Eye Irritation 0.035 Respiratory Toxicity 0.858 Bioconcentration Factors 3.195
IGC50 5.169 LC50FM LC50DM 6.655
NR-AR 0.006 NR-AR-LBD 0.009 NR-AhR 0.001
NR-Aromatase 0.031 NR-ER 0.093 NR-ER-LBD 0.023
NR-PPAR-gamma 0.005 SR-ARE 0.872 SR-ATAD5 0.013
SR-HSE 0.357 SR-MMP 0.948
Basic Information
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