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Basic Information
Basic Information
Structure Compound Image
ID TCMI01592
Ingredient name (2r,6r,10r)-6,10,14-Trimethylpentadecan-2-ol
Formula C18H38O
PubChem CID 11032943
InChIKey HTUZNQGPJMIELO-KZNAEPCWSA-N
IUPAC name (2R,6R,10R)-6,10,14-trimethylpentadecan-2-ol
Canonical SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)O
Isomeric SMILES C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 270.5 Volume 328.674 Density 0.822
nHA 1 nHD 1 nRot 12
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.979 fChar 0 nRig 0
Flexibility inf Stereo Centers 3 TPSA 20.23
logS -7.0 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) 270.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 12 Yes
Quantitative estimation of drug-likeness  :  0.474
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.023 H-HT 0.085 DILI 0.21
AMES 0.003 Rat Oral Acute Toxicity 0.024 FDAMDD 0.149
Skin Sensitization 0.929 Carcinogencity 0.036 Eye Corrosion 0.966
Eye Irritation 0.979 Respiratory Toxicity 0.138 Bioconcentration Factors 2.882
IGC50 5.146 LC50FM LC50DM 4.713
NR-AR 0.095 NR-AR-LBD 0.002 NR-AhR 0.002
NR-Aromatase 0.008 NR-ER 0.165 NR-ER-LBD 0.048
NR-PPAR-gamma 0.006 SR-ARE 0.021 SR-ATAD5 0.001
SR-HSE 0.111 SR-MMP 0.025
Basic Information
Related Targets
Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD14112 Malignant mesothelioma 1.0024643337e-02
TCMD19618 Prostatic Diseases 1.0053580839e-04
TCMD09511 Gilles de la Tourette syndrome 1.0136404664e-03
TCMD11835 Inclusion Body Myositis (disorder) 1.0138744469e-02
TCMD00894 Adult Medulloblastoma 1.0169324169e-04
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