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Basic Information
Basic Information
Structure Compound Image
ID TCMI01014
Ingredient name (1R,4aR,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Formula C20H30O2
PubChem CID 7067292
InChIKey RSWGJHLUYNHPMX-RAUXBKROSA-N
IUPAC name (1R,4aR,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Canonical SMILES CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
Isomeric SMILES CC(C)C1=CC2=CC[C@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 302.5 Volume 338.478 Density 0.893
nHA 2 nHD 1 nRot 2
nRing 3 MaxRing 14 nHet 2
Eye Irritation 0.97 fChar 0 nRig 17
Flexibility 0.118 Stereo Centers 4 TPSA 37.3
logS -4.0 logP logD 4.0
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) 302.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.76
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.02 H-HT 0.49 DILI 0.023
AMES 0.007 Rat Oral Acute Toxicity 0.033 FDAMDD 0.923
Skin Sensitization 0.949 Carcinogencity 0.316 Eye Corrosion 0.921
Eye Irritation 0.97 Respiratory Toxicity 0.926 Bioconcentration Factors 0.854
IGC50 4.18 LC50FM LC50DM 4.953
NR-AR 0.614 NR-AR-LBD 0.026 NR-AhR 0.587
NR-Aromatase 0.674 NR-ER 0.138 NR-ER-LBD 0.028
NR-PPAR-gamma 0.125 SR-ARE 0.828 SR-ATAD5 0.098
SR-HSE 0.561 SR-MMP 0.593
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10940 Hyperhomocysteinemia 1.0047563583e-02
TCMD19950 Purpura, Thrombotic Thrombocytopenic 1.0047563583e-02
TCMD17950 Pancreatic Neoplasm 1.0049008240e-02
TCMD10383 Hereditary Diffuse Gastric Cancer 1.0090309315e-02
TCMD05646 Congenital Hypothyroidism 1.0121398324e-02
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