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Basic Information
Basic Information
Structure Compound Image
ID TCMI08222
Ingredient name 2-Methyloctacosane
Formula C29H60
PubChem CID 519147
InChIKey YGCGPCUUTAKOEU-UHFFFAOYSA-N
IUPAC name 2-methyloctacosane
Canonical SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
Isomeric SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 408.799 Volume 510.14 Density 0.801
nHA 0 nHD 0 nRot 25
nRing 0 MaxRing 0 nHet 0
Eye Irritation 0.925 fChar 0 nRig 0
Flexibility inf Stereo Centers 0 TPSA 0
logS -8.0 logP logD 6.0
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) 408.799 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 13.0 No
Number of Rotatable Bonds (NumRotatableBonds) 25 Yes
Quantitative estimation of drug-likeness  :  0.132
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.408 H-HT 0.004 DILI 0.519
AMES 0.008 Rat Oral Acute Toxicity 0.011 FDAMDD 0.047
Skin Sensitization 0.977 Carcinogencity 0.014 Eye Corrosion 0.997
Eye Irritation 0.925 Respiratory Toxicity 0.154 Bioconcentration Factors 1.171
IGC50 6.803 LC50FM LC50DM 6.406
NR-AR 0.01 NR-AR-LBD 0.001 NR-AhR 0.007
NR-Aromatase 0.057 NR-ER 0.352 NR-ER-LBD 0.205
NR-PPAR-gamma 0.014 SR-ARE 0.245 SR-ATAD5 0.001
SR-HSE 0.283 SR-MMP 0.009
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD07368 Ectodermal Dysplasia 1.1137064909e-03
TCMD03605 Carcinoma, Ovarian Epithelial 1.1202200790e-02
TCMD10085 Helminthiasis 1.1241552789e-02
TCMD16196 Nematode infections 1.1590535545e-02
TCMD23492 Trismus 1.2041809236e-02
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