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Basic Information
Basic Information
Structure Compound Image
ID TCMI01955
Ingredient name 4-[(5S)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol
Formula C19H24O4
PubChem CID 56593535
InChIKey WPEUAPAFZISHMD-INIZCTEOSA-N
IUPAC name 4-[(5S)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol
Canonical SMILES C1=CC(=CC=C1CCC(CCCCC2=CC(=C(C=C2)O)O)O)O
Isomeric SMILES C1=CC(=CC=C1CC[C@H](CCCCC2=CC(=C(C=C2)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 316.397 Volume 339.409 Density 0.932
nHA 4 nHD 4 nRot 8
nRing 2 MaxRing 6 nHet 4
Eye Irritation 0.971 fChar 0 nRig 12
Flexibility 0.667 Stereo Centers 1 TPSA 80.92
logS -3.0 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) 316.397 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.444
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.079 H-HT 0.066 DILI 0.014
AMES 0.403 Rat Oral Acute Toxicity 0.112 FDAMDD 0.901
Skin Sensitization 0.963 Carcinogencity 0.155 Eye Corrosion 0.181
Eye Irritation 0.971 Respiratory Toxicity 0.247 Bioconcentration Factors 1.32
IGC50 5.01 LC50FM LC50DM 5.158
NR-AR 0.106 NR-AR-LBD 0.04 NR-AhR 0.752
NR-Aromatase 0.905 NR-ER 0.946 NR-ER-LBD 0.975
NR-PPAR-gamma 0.871 SR-ARE 0.852 SR-ATAD5 0.106
SR-HSE 0.901 SR-MMP 0.976
Basic Information
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