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Basic Information
Basic Information
Structure Compound Image
ID TCMI11221
Ingredient name 4,5-Dimethylnonane
Formula C11H24
PubChem CID 86541
InChIKey JDNGDDOTBYZAGS-UHFFFAOYSA-N
IUPAC name 4,5-dimethylnonane
Canonical SMILES C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES CCCCC(C)C(C)CCC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 156.31 Volume 198.812 Density 0.786
nHA 0 nHD 0 nRot 6
nRing 0 MaxRing 0 nHet 0
Eye Irritation 0.986 fChar 0 nRig 0
Flexibility inf Stereo Centers 2 TPSA 0
logS -5.0 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) 156.31 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.539
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.153 H-HT 0.028 DILI 0.668
AMES 0.018 Rat Oral Acute Toxicity 0.053 FDAMDD 0.016
Skin Sensitization 0.917 Carcinogencity 0.291 Eye Corrosion 0.995
Eye Irritation 0.986 Respiratory Toxicity 0.53 Bioconcentration Factors 2.694
IGC50 3.939 LC50FM LC50DM 4.086
NR-AR 0.018 NR-AR-LBD 0.003 NR-AhR 0.003
NR-Aromatase 0.007 NR-ER 0.328 NR-ER-LBD 0.133
NR-PPAR-gamma 0.003 SR-ARE 0.016 SR-ATAD5 0.003
SR-HSE 0.083 SR-MMP 0.017
Basic Information
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