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Basic Information
Basic Information
Structure Compound Image
ID TCMI15075
Ingredient name 7-Tricosanol
Formula C23H48O
PubChem CID 23550229
InChIKey CEFUQQPBRBQLRR-UHFFFAOYSA-N
IUPAC name tricosan-7-ol
Canonical SMILES CCCCCCCCCCCCCCCCC(CCCCCC)O
Isomeric SMILES CCCCCCCCCCCCCCCCC(CCCCCC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 340.6 Volume 415.154 Density 0.82
nHA 1 nHD 1 nRot 20
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.935 fChar 0 nRig 0
Flexibility inf Stereo Centers 1 TPSA 20.23
logS -7.0 logP logD 5.0
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) 340.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 10.0 No
Number of Rotatable Bonds (NumRotatableBonds) 20 Yes
Quantitative estimation of drug-likeness  :  0.221
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.299 H-HT 0.009 DILI 0.042
AMES 0.005 Rat Oral Acute Toxicity 0.005 FDAMDD 0.042
Skin Sensitization 0.967 Carcinogencity 0.021 Eye Corrosion 0.992
Eye Irritation 0.935 Respiratory Toxicity 0.338 Bioconcentration Factors 1.564
IGC50 6.015 LC50FM LC50DM 5.832
NR-AR 0.049 NR-AR-LBD 0.002 NR-AhR 0.003
NR-Aromatase 0.136 NR-ER 0.364 NR-ER-LBD 0.032
NR-PPAR-gamma 0.538 SR-ARE 0.275 SR-ATAD5 0.001
SR-HSE 0.298 SR-MMP 0.139
Basic Information
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