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Basic Information
Basic Information
Structure Compound Image
ID TCMI06509
Ingredient name 1beta,6alpha-Dihydroxycostic acid ethyl ester
Formula C17H26O4
PubChem CID 10924365
InChIKey FIFQGYSWRXETDB-CLBVLKOUSA-N
IUPAC name ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
Canonical SMILES CCOC(=O)C(=C)C1CCC2(C(CCC(=C)C2C1O)O)C
Isomeric SMILES CCOC(=O)C(=C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 294.4 Volume 312.727 Density 0.941
nHA 4 nHD 2 nRot 4
nRing 2 MaxRing 10 nHet 4
Eye Irritation 0.584 fChar 0 nRig 14
Flexibility 0.286 Stereo Centers 5 TPSA 66.76
logS -3.0 logP logD 2.0
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) 294.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.476
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.047 H-HT 0.081 DILI 0.096
AMES 0.22 Rat Oral Acute Toxicity 0.957 FDAMDD 0.932
Skin Sensitization 0.469 Carcinogencity 0.184 Eye Corrosion 0.156
Eye Irritation 0.584 Respiratory Toxicity 0.968 Bioconcentration Factors 0.662
IGC50 3.731 LC50FM LC50DM 6.425
NR-AR 0.685 NR-AR-LBD 0.897 NR-AhR 0.005
NR-Aromatase 0.076 NR-ER 0.243 NR-ER-LBD 0.316
NR-PPAR-gamma 0.025 SR-ARE 0.678 SR-ATAD5 0.025
SR-HSE 0.182 SR-MMP 0.169
Basic Information
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