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Basic Information
Basic Information
Structure Compound Image
ID TCMI08786
Ingredient name 2,4-Methylenecholesterol
Formula C28H46O
PubChem CID 129672357
InChIKey ULQPDCGRLUJAFU-OXPOKTFYSA-N
IUPAC name (5S,6S,9R,10R,13S,14R,17S)-10,14-dimethyl-9-[(2R)-6-methylheptan-2-yl]pentacyclo[14.1.1.02,14.05,13.06,10]octadec-2-en-17-ol
Canonical SMILES CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC5CC4C5O)C)C
Isomeric SMILES C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC5CC4[C@H]5O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 398.675 Volume 456.216 Density 0.873
nHA 1 nHD 1 nRot 5
nRing 6 MaxRing 0 nHet 1
Eye Irritation 0.568 fChar 0 nRig 22
Flexibility 0.227 Stereo Centers 10 TPSA 20.23
logS -7.0 logP logD 7.0
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) 398.675 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.484
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.952 H-HT 0.166 DILI 0.854
AMES 0.01 Rat Oral Acute Toxicity 0.058 FDAMDD 0.057
Skin Sensitization 0.937 Carcinogencity 0.095 Eye Corrosion 0.301
Eye Irritation 0.568 Respiratory Toxicity 0.816 Bioconcentration Factors 2.909
IGC50 5.079 LC50FM LC50DM 5.784
NR-AR 0.047 NR-AR-LBD 0.047 NR-AhR 0
NR-Aromatase 0.022 NR-ER 0.29 NR-ER-LBD 0.518
NR-PPAR-gamma 0.004 SR-ARE 0.084 SR-ATAD5 0.006
SR-HSE 0.096 SR-MMP 0.767
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14148 Malignant neoplasm of gallbladder 1.2127052548e-03
TCMD01053 AICARDI-GOUTIERES SYNDROME 1.2506496466e-02
TCMD02829 Bile Acid Synthesis Defect, Congenital, 3 1.3021706548e-07
TCMD22489 Stroke, Ischemic 1.4064769961e-03
TCMD08512 Familial Hypercholesterolemia 1.4679031272e-03
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