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Basic Information
Basic Information
Structure Compound Image
ID TCMI01217
Ingredient name (R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 2-methylbutanoate
Formula C21H24O6
PubChem CID 10429346
InChIKey ODQATBANLZCROD-UHFFFAOYSA-N
IUPAC name [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate
Canonical SMILES CCC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Isomeric SMILES CCC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 372.4 Volume 386.309 Density 0.963
nHA 6 nHD 2 nRot 7
nRing 2 MaxRing 10 nHet 6
Eye Irritation 0.899 fChar 0 nRig 15
Flexibility 0.467 Stereo Centers 2 TPSA 100.9
logS -5.0 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) 372.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.448
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.007 H-HT 0.476 DILI 0.61
AMES 0.894 Rat Oral Acute Toxicity 0.853 FDAMDD 0.903
Skin Sensitization 0.813 Carcinogencity 0.777 Eye Corrosion 0.007
Eye Irritation 0.899 Respiratory Toxicity 0.878 Bioconcentration Factors 1.341
IGC50 5.658 LC50FM LC50DM 7.018
NR-AR 0.009 NR-AR-LBD 0.563 NR-AhR 0.929
NR-Aromatase 0.835 NR-ER 0.41 NR-ER-LBD 0.86
NR-PPAR-gamma 0.973 SR-ARE 0.952 SR-ATAD5 0.139
SR-HSE 0.913 SR-MMP 0.979
Basic Information
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