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Basic Information
Basic Information
Structure Compound Image
ID TCMI04568
Ingredient name 1-Methylhydantoin
Formula C4H6N2O2
PubChem CID 69217
InChIKey RHYBFKMFHLPQPH-UHFFFAOYSA-N
IUPAC name 1-methylimidazolidine-2,4-dione
Canonical SMILES CN1CC(=O)NC1=O
Isomeric SMILES CN1CC(=O)NC1=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 114.104 Volume 103.485 Density 1.102
nHA 4 nHD 1 nRot 0
nRing 1 MaxRing 5 nHet 4
Eye Irritation 0.214 fChar 0 nRig 7
Flexibility 0 Stereo Centers 0 TPSA 49.41
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) 114.104 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.418
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.012 H-HT 0.04 DILI 0.361
AMES 0.02 Rat Oral Acute Toxicity 0.045 FDAMDD 0.025
Skin Sensitization 0.572 Carcinogencity 0.016 Eye Corrosion 0.004
Eye Irritation 0.214 Respiratory Toxicity 0.017 Bioconcentration Factors 0.299
IGC50 1.598 LC50FM LC50DM 1.879
NR-AR 0.067 NR-AR-LBD 0.003 NR-AhR 0.012
NR-Aromatase 0.009 NR-ER 0.159 NR-ER-LBD 0.006
NR-PPAR-gamma 0.003 SR-ARE 0.016 SR-ATAD5 0.007
SR-HSE 0.009 SR-MMP 0.006
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06001 Craniosynostosis 1.7981162036e-03
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