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Basic Information
Basic Information
Structure Compound Image
ID TCMI04679
Ingredient name 1-[(4-Hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol
Formula C22H18O4
PubChem CID 14630664
InChIKey XCJSWJPRPDMYLS-UHFFFAOYSA-N
IUPAC name 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol
Canonical SMILES COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C=C(C=C3)O
Isomeric SMILES COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C=C(C=C3)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 346.382 Volume 363.639 Density 0.952
nHA 4 nHD 3 nRot 3
nRing 4 MaxRing 14 nHet 4
Eye Irritation 0.951 fChar 0 nRig 22
Flexibility 0.136 Stereo Centers 0 TPSA 69.92
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) 346.382 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.47
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.087 H-HT 0.078 DILI 0.932
AMES 0.761 Rat Oral Acute Toxicity 0.131 FDAMDD 0.773
Skin Sensitization 0.949 Carcinogencity 0.713 Eye Corrosion 0.004
Eye Irritation 0.951 Respiratory Toxicity 0.377 Bioconcentration Factors 1.851
IGC50 5.156 LC50FM LC50DM 6.221
NR-AR 0.011 NR-AR-LBD 0.383 NR-AhR 0.983
NR-Aromatase 0.861 NR-ER 0.98 NR-ER-LBD 0.994
NR-PPAR-gamma 0.969 SR-ARE 0.931 SR-ATAD5 0.408
SR-HSE 0.974 SR-MMP 0.989
Basic Information
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