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Basic Information
Basic Information
Structure Compound Image
ID TCMI01733
Ingredient name 4-[3-[(3,4-Dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
Formula C24H34O6
PubChem CID 101522
InChIKey KFLQGJQSLUYUBF-UHFFFAOYSA-N
IUPAC name 4-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
Canonical SMILES COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC
Isomeric SMILES COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 418.5 Volume 443.47 Density 0.943
nHA 6 nHD 0 nRot 13
nRing 2 MaxRing 6 nHet 6
Eye Irritation 0.031 fChar 0 nRig 12
Flexibility 1.083 Stereo Centers 2 TPSA 55.38
logS -4.0 logP logD 3.0
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) 418.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.49
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.734 H-HT 0.117 DILI 0.855
AMES 0.089 Rat Oral Acute Toxicity 0.006 FDAMDD 0.036
Skin Sensitization 0.828 Carcinogencity 0.133 Eye Corrosion 0.003
Eye Irritation 0.031 Respiratory Toxicity 0.022 Bioconcentration Factors 2.892
IGC50 4.49 LC50FM LC50DM 7.051
NR-AR 0.749 NR-AR-LBD 0.15 NR-AhR 0.004
NR-Aromatase 0.638 NR-ER 0.033 NR-ER-LBD 0.239
NR-PPAR-gamma 0.001 SR-ARE 0.264 SR-ATAD5 0.257
SR-HSE 0.016 SR-MMP 0.14
Basic Information
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