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Basic Information
Basic Information
Structure Compound Image
ID TCMI01210
Ingredient name (2-Fluorophenoxy)acetic acid
Formula C8H7FO3
PubChem CID 223073
InChIKey CEAXCCNKYPOHDP-UHFFFAOYSA-N
IUPAC name 2-(2-fluorophenoxy)acetic acid
Canonical SMILES C1=CC=C(C(=C1)OCC(=O)O)F
Isomeric SMILES C1=CC=C(C(=C1)OCC(=O)O)F
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 170.14 Volume 160.26 Density 1.061
nHA 3 nHD 1 nRot 3
nRing 1 MaxRing 6 nHet 4
Eye Irritation 0.972 fChar 0 nRig 7
Flexibility 0.429 Stereo Centers 0 TPSA 46.53
logS -2.0 logP logD 1.0
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) 170.14 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.743
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.012 H-HT 0.434 DILI 0.925
AMES 0.046 Rat Oral Acute Toxicity 0.096 FDAMDD 0.016
Skin Sensitization 0.17 Carcinogencity 0.546 Eye Corrosion 0.929
Eye Irritation 0.972 Respiratory Toxicity 0.14 Bioconcentration Factors 0.472
IGC50 2.515 LC50FM LC50DM 3.696
NR-AR 0.27 NR-AR-LBD 0.082 NR-AhR 0.118
NR-Aromatase 0.008 NR-ER 0.1 NR-ER-LBD 0.006
NR-PPAR-gamma 0.826 SR-ARE 0.079 SR-ATAD5 0.011
SR-HSE 0.032 SR-MMP 0.012
Basic Information
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