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Basic Information
Basic Information
Structure Compound Image
ID TCMI33906
Ingredient name (1R,5S,7R,8R,9R,13R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
Formula C22H31NO3
PubChem CID 139291804
InChIKey CBOSLVQFGANWTL-VTXPNNKDSA-N
IUPAC name (1R,5S,7R,8R,9R,13R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
Canonical SMILES CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C
Isomeric SMILES CCN1C[C@@]2(CCC([C@@]34C2C[C@@H](C31)[C@]56C4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 357.23 Volume 369.824 Density 0.966
nHA 4 nHD 2 nRot 1
nRing 6 MaxRing 0 nHet 4
Eye Irritation 0.017 fChar 0 nRig 26
Flexibility 0.038 Stereo Centers 10 TPSA 60.77
logS -4.0 logP logD 1.0
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) 357.23 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) 1 Yes
Quantitative estimation of drug-likeness  :  0.705
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.405 H-HT 0.298 DILI 0.054
AMES 0.031 Rat Oral Acute Toxicity 0.804 FDAMDD 0.992
Skin Sensitization 0.547 Carcinogencity 0.179 Eye Corrosion 0.02
Eye Irritation 0.017 Respiratory Toxicity 0.986 Bioconcentration Factors 0.657
IGC50 2.92 LC50FM LC50DM 8.035
NR-AR 0.951 NR-AR-LBD 0.936 NR-AhR 0.081
NR-Aromatase 0.145 NR-ER 0.17 NR-ER-LBD 0.007
NR-PPAR-gamma 0.002 SR-ARE 0.023 SR-ATAD5 0.074
SR-HSE 0.008 SR-MMP 0.587
Basic Information
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