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Basic Information
Basic Information
Structure Compound Image
ID TCMI17456
Ingredient name Sarisan
Formula C11H12O3
PubChem CID 95289
InChIKey FYRHTIWFKXZWAD-UHFFFAOYSA-N
IUPAC name 5-methoxy-6-prop-2-enyl-1,3-benzodioxole
Canonical SMILES COC1=CC2=C(C=C1CC=C)OCO2
Isomeric SMILES COC1=CC2=C(C=C1CC=C)OCO2
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 192.214 Volume 197.524 Density 0.972
nHA 3 nHD 0 nRot 3
nRing 2 MaxRing 9 nHet 3
Eye Irritation 0.783 fChar 0 nRig 11
Flexibility 0.273 Stereo Centers 0 TPSA 27.69
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) 192.214 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.687
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.018 H-HT 0.038 DILI 0.286
AMES 0.05 Rat Oral Acute Toxicity 0.026 FDAMDD 0.079
Skin Sensitization 0.642 Carcinogencity 0.96 Eye Corrosion 0.09
Eye Irritation 0.783 Respiratory Toxicity 0.412 Bioconcentration Factors 2.18
IGC50 2.922 LC50FM LC50DM 4.488
NR-AR 0.605 NR-AR-LBD 0.196 NR-AhR 0.901
NR-Aromatase 0.053 NR-ER 0.272 NR-ER-LBD 0.017
NR-PPAR-gamma 0.002 SR-ARE 0.047 SR-ATAD5 0.236
SR-HSE 0.065 SR-MMP 0.16
Basic Information
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