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Basic Information
Basic Information
Structure Compound Image
ID TCMI21816
Ingredient name Dextran
Formula C18H32O16
PubChem CID 4125253
InChIKey FZWBNHMXJMCXLU-UHFFFAOYSA-N
IUPAC name 2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
Canonical SMILES C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O
Isomeric SMILES C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 504.438 Volume 440.778 Density 1.144
nHA 16 nHD 11 nRot 11
nRing 2 MaxRing 6 nHet 16
Eye Irritation 0.008 fChar 0 nRig 13
Flexibility 0.846 Stereo Centers 14 TPSA 276.52
logS 1.0 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) 504.438 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 16 Yes
Number of Hydrogen Bond Donors (NumHDonors) 11 Yes
Wildman-Crippen LogP value (MolLogP) -4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.117
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.128 H-HT 0.019 DILI 0.11
AMES 0.101 Rat Oral Acute Toxicity 0.018 FDAMDD 0.0
Skin Sensitization 0.011 Carcinogencity 0.001 Eye Corrosion 0.003
Eye Irritation 0.008 Respiratory Toxicity 0.006 Bioconcentration Factors 0.205
IGC50 2.26 LC50FM LC50DM 3.32
NR-AR 0.321 NR-AR-LBD 0.308 NR-AhR 0.003
NR-Aromatase 0.011 NR-ER 0.428 NR-ER-LBD 0.389
NR-PPAR-gamma 0.031 SR-ARE 0.055 SR-ATAD5 0.781
SR-HSE 0.005 SR-MMP 0.026
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00661 Adenocarcinoma of the gastroesophageal junction 1.0002540149e-03
TCMD03576 Carcinoma of anal margin 1.0002540149e-03
TCMD06946 Disorder of Achilles tendon 1.0002540149e-03
TCMD17537 Osteoarthropathy, Secondary Hypertrophic 1.0002540149e-03
TCMD19854 Pulmonary Atresia 1.0002540149e-03
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