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Basic Information
Basic Information
Structure Compound Image
ID TCMI21183
Ingredient name 2'-Cytidylic acid
Formula C9H14N3O8P
PubChem CID 101544
InChIKey YQUAKORMLHPSLZ-XVFCMESISA-N
IUPAC name [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
Canonical SMILES C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)OP(=O)(O)O
Isomeric SMILES C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 323.2 Volume 262.337 Density 1.231
nHA 11 nHD 6 nRot 4
nRing 2 MaxRing 6 nHet 12
Eye Irritation 0.014 fChar 0 nRig 13
Flexibility 0.308 Stereo Centers 4 TPSA 177.36
logS 0.0 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) 323.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) -2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.374
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.031 H-HT 0.924 DILI 0.969
AMES 0.012 Rat Oral Acute Toxicity 0.003 FDAMDD 0.716
Skin Sensitization 0.058 Carcinogencity 0.099 Eye Corrosion 0.003
Eye Irritation 0.014 Respiratory Toxicity 0.198 Bioconcentration Factors 0.362
IGC50 1.688 LC50FM LC50DM 3.421
NR-AR 0.021 NR-AR-LBD 0.004 NR-AhR 0.004
NR-Aromatase 0.002 NR-ER 0.059 NR-ER-LBD 0.075
NR-PPAR-gamma 0.002 SR-ARE 0.051 SR-ATAD5 0.051
SR-HSE 0.008 SR-MMP 0.009
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD15633 Multiple Myeloma 1.0014517011e-12
TCMD00590 Acute tonsillitis 1.0057884020e-04
TCMD19317 Pregnancy Complications, Hematologic 1.0065552309e-06
TCMD09558 Glaucoma, Angle-Closure 1.0076727671e-08
TCMD09295 Gastritis, atrophic 1.0079326214e-07
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