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Basic Information
Basic Information
Structure Compound Image
ID TCMI10149
Ingredient name 3-Hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Formula C27H42O4
PubChem CID 101688
InChIKey GDKGOXUWEBGZBY-UHFFFAOYSA-N
IUPAC name 3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Canonical SMILES CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO
Isomeric SMILES CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 430.6 Volume 468.574 Density 0.918
nHA 4 nHD 2 nRot 6
nRing 4 MaxRing 17 nHet 4
Eye Irritation 0.008 fChar 0 nRig 22
Flexibility 0.273 Stereo Centers 9 TPSA 74.6
logS -5.0 logP logD 3.0
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) 430.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.598
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.004 H-HT 0.252 DILI 0.068
AMES 0.011 Rat Oral Acute Toxicity 0.977 FDAMDD 0.585
Skin Sensitization 0.013 Carcinogencity 0.486 Eye Corrosion 0.003
Eye Irritation 0.008 Respiratory Toxicity 0.07 Bioconcentration Factors 0.299
IGC50 2.451 LC50FM LC50DM 4.978
NR-AR 0.026 NR-AR-LBD 0.015 NR-AhR 0.004
NR-Aromatase 0.401 NR-ER 0.06 NR-ER-LBD 0.668
NR-PPAR-gamma 0.121 SR-ARE 0.108 SR-ATAD5 0.042
SR-HSE 0.144 SR-MMP 0.924
Basic Information
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