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Basic Information
Basic Information
Structure Compound Image
ID TCMI07889
Ingredient name 2-Hydroxy-6-(12-phenyldodecyl)benzoic acid
Formula C25H34O3
PubChem CID 14655079
InChIKey IYAGAWGPLSSYQI-UHFFFAOYSA-N
IUPAC name 2-hydroxy-6-(12-phenyldodecyl)benzoic acid
Canonical SMILES C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O
Isomeric SMILES C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 382.25 Volume 431.759 Density 0.885
nHA 3 nHD 2 nRot 14
nRing 2 MaxRing 6 nHet 3
Eye Irritation 0.951 fChar 0 nRig 13
Flexibility 1.077 Stereo Centers 0 TPSA 57.53
logS -3.0 logP logD 5.0
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) 382.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 14 Yes
Quantitative estimation of drug-likeness  :  0.354
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.469 H-HT 0.271 DILI 0.951
AMES 0.014 Rat Oral Acute Toxicity 0.015 FDAMDD 0.022
Skin Sensitization 0.863 Carcinogencity 0.063 Eye Corrosion 0.009
Eye Irritation 0.951 Respiratory Toxicity 0.8 Bioconcentration Factors 0.688
IGC50 5.283 LC50FM LC50DM 4.381
NR-AR 0.592 NR-AR-LBD 0.004 NR-AhR 0.562
NR-Aromatase 0.138 NR-ER 0.541 NR-ER-LBD 0.01
NR-PPAR-gamma 0.983 SR-ARE 0.44 SR-ATAD5 0.005
SR-HSE 0.49 SR-MMP 0.959
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD17099 Obesity 1.0685601440e-02
TCMD14130 Malignant neoplasm of breast 1.0901862824e-04
TCMD10717 Holt-Oram syndrome 1.0973678448e-04
TCMD17046 Noonan Syndrome with Multiple Lentigines 1.0973678448e-04
TCMD09574 Glioblastoma Multiforme 1.1441071802e-03
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