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Basic Information
Basic Information
Structure Compound Image
ID TCMI07085
Ingredient name 2,5-Dimethoxy-4-(methylsulfonyl)amphetamine
Formula C12H19NO4S
PubChem CID 542054
InChIKey YDLBFQHWQNHGES-UHFFFAOYSA-N
IUPAC name 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine
Canonical SMILES CC(CC1=CC(=C(C=C1OC)S(=O)(=O)C)OC)N
Isomeric SMILES CC(CC1=CC(=C(C=C1OC)S(=O)(=O)C)OC)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 273.35 Volume 264.309 Density 1.033
nHA 5 nHD 2 nRot 5
nRing 1 MaxRing 6 nHet 6
Eye Irritation 0.01 fChar 0 nRig 8
Flexibility 0.625 Stereo Centers 1 TPSA 78.62
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) 273.35 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.865
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.235 H-HT 0.72 DILI 0.91
AMES 0.019 Rat Oral Acute Toxicity 0.852 FDAMDD 0.886
Skin Sensitization 0.044 Carcinogencity 0.475 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.125 Bioconcentration Factors 0.145
IGC50 2.216 LC50FM LC50DM 3.557
NR-AR 0.128 NR-AR-LBD 0.005 NR-AhR 0.01
NR-Aromatase 0.004 NR-ER 0.035 NR-ER-LBD 0.004
NR-PPAR-gamma 0.011 SR-ARE 0.046 SR-ATAD5 0.005
SR-HSE 0.002 SR-MMP 0.006
Basic Information
Related Targets
Basic Information
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