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Basic Information
Basic Information
Structure Compound Image
ID TCMI11817
Ingredient name [(4S)-undecan-4-yl]benzene
Formula C17H28
PubChem CID 162947872
InChIKey NSQAXMRLBNXEHK-INIZCTEOSA-N
IUPAC name [(4S)-undecan-4-yl]benzene
Canonical SMILES CCCCCCCC(CCC)C1=CC=CC=C1
Isomeric SMILES CCCCCCC[C@H](CCC)C1=CC=CC=C1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 232.4 Volume 286.122 Density 0.812
nHA 0 nHD 0 nRot 9
nRing 1 MaxRing 6 nHet 0
Eye Irritation 0.988 fChar 0 nRig 6
Flexibility 1.5 Stereo Centers 1 TPSA 0
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) 232.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.463
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.182 H-HT 0.059 DILI 0.108
AMES 0.012 Rat Oral Acute Toxicity 0.091 FDAMDD 0.571
Skin Sensitization 0.928 Carcinogencity 0.178 Eye Corrosion 0.973
Eye Irritation 0.988 Respiratory Toxicity 0.18 Bioconcentration Factors 2.905
IGC50 5.208 LC50FM LC50DM 5.3
NR-AR 0.046 NR-AR-LBD 0.004 NR-AhR 0.002
NR-Aromatase 0.025 NR-ER 0.431 NR-ER-LBD 0.059
NR-PPAR-gamma 0.061 SR-ARE 0.033 SR-ATAD5 0.006
SR-HSE 0.053 SR-MMP 0.123
Basic Information
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