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Basic Information
Basic Information
Structure Compound Image
ID TCMI00659
Ingredient name Isoguaiacin
Formula C20H24O4
PubChem CID 10314441
InChIKey TZAAYUCUPIYQBR-FKANQGBASA-N
IUPAC name (6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
Canonical SMILES CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)OC
Isomeric SMILES C[C@@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1C)C3=CC(=C(C=C3)O)OC)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 328.17 Volume 348.149 Density 0.943
nHA 4 nHD 2 nRot 3
nRing 3 MaxRing 10 nHet 4
Eye Irritation 0.728 fChar 0 nRig 17
Flexibility 0.176 Stereo Centers 3 TPSA 58.92
logS -4.0 logP logD 4.0
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) 328.17 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.891
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.032 H-HT 0.183 DILI 0.684
AMES 0.037 Rat Oral Acute Toxicity 0.109 FDAMDD 0.919
Skin Sensitization 0.186 Carcinogencity 0.029 Eye Corrosion 0.003
Eye Irritation 0.728 Respiratory Toxicity 0.723 Bioconcentration Factors 2.287
IGC50 5.021 LC50FM LC50DM 7.032
NR-AR 0.175 NR-AR-LBD 0.01 NR-AhR 0.874
NR-Aromatase 0.78 NR-ER 0.302 NR-ER-LBD 0.078
NR-PPAR-gamma 0.049 SR-ARE 0.857 SR-ATAD5 0.757
SR-HSE 0.804 SR-MMP 0.954
Basic Information
Related Targets
Basic Information
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