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Basic Information
Basic Information
Structure Compound Image
ID TCMI12901
Ingredient name 5-Methyluridine
Formula C10H14N2O6
PubChem CID 445408
InChIKey DWRXFEITVBNRMK-JXOAFFINSA-N
IUPAC name 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Canonical SMILES CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Isomeric SMILES CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 258.23 Volume 231.229 Density 1.116
nHA 8 nHD 4 nRot 2
nRing 2 MaxRing 6 nHet 8
Eye Irritation 0.023 fChar 0 nRig 13
Flexibility 0.154 Stereo Centers 4 TPSA 124.78
logS -1.0 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) 258.23 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.463
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.008 H-HT 0.796 DILI 0.985
AMES 0.053 Rat Oral Acute Toxicity 0.005 FDAMDD 0.004
Skin Sensitization 0.038 Carcinogencity 0.03 Eye Corrosion 0.003
Eye Irritation 0.023 Respiratory Toxicity 0.006 Bioconcentration Factors 0.372
IGC50 1.212 LC50FM LC50DM 3.065
NR-AR 0.012 NR-AR-LBD 0.003 NR-AhR 0.005
NR-Aromatase 0.006 NR-ER 0.381 NR-ER-LBD 0.358
NR-PPAR-gamma 0.002 SR-ARE 0.246 SR-ATAD5 0.013
SR-HSE 0.005 SR-MMP 0.007
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09466 Germ Cell Cancer 1.0003805715e-05
TCMD07483 Embryonal Neoplasm 1.0072344619e-04
TCMD19304 Precursor T-Cell Lymphoblastic Leukemia-Lymphoma 1.0099062876e-07
TCMD04495 Childhood Teratoma 1.0114336114e-05
TCMD03596 Carcinoma testes 1.0118755917e-03
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