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Basic Information
Basic Information
Structure Compound Image
ID TCMI06903
Ingredient name 2,4,10,14-Tetramethyl-pentadecane
Formula C19H40
PubChem CID 18352322
InChIKey ROKHBFMPJXMSKD-UHFFFAOYSA-N
IUPAC name 2,4,10,14-tetramethylpentadecane
Canonical SMILES CC(C)CCCC(C)CCCCCC(C)CC(C)C
Isomeric SMILES CC(C)CCCC(C)CCCCCC(C)CC(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 268.31 Volume 337.18 Density 0.796
nHA 0 nHD 0 nRot 12
nRing 0 MaxRing 0 nHet 0
Eye Irritation 0.96 fChar 0 nRig 0
Flexibility inf Stereo Centers 2 TPSA 0
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) 268.31 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 12 Yes
Quantitative estimation of drug-likeness  :  0.332
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.048 H-HT 0.019 DILI 0.581
AMES 0.004 Rat Oral Acute Toxicity 0.027 FDAMDD 0.035
Skin Sensitization 0.944 Carcinogencity 0.051 Eye Corrosion 0.99
Eye Irritation 0.96 Respiratory Toxicity 0.106 Bioconcentration Factors 2.818
IGC50 5.305 LC50FM LC50DM 5.375
NR-AR 0.005 NR-AR-LBD 0.002 NR-AhR 0.004
NR-Aromatase 0.004 NR-ER 0.275 NR-ER-LBD 0.153
NR-PPAR-gamma 0.004 SR-ARE 0.023 SR-ATAD5 0.001
SR-HSE 0.287 SR-MMP 0.029
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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