OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of 5-Methylhydantoin


Physiochemical Properties
Molecular Weight 114.104 nRot 0
Heavy Atom Molecular Weight 108.056 nRig 6
Exact Molecular Weight 114.043 nRing 1
Solubility: LogS -1.375 nHRing 1
Solubility: LogP -0.459 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 1
No. of Carbon atom 4 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 14.4848
nHD 2 BPOL 8.89524
Medicinal Chemistry Properties
QED 0.434
Synth 3.055
Natural Product Likeliness -0.595
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.976
CACO-2 -5.136
Distribution
MDCK 0.0000126
BBB 0.171
PPB 0.134817
VDSS 0.535
Metabolism
FU 0.715683
CYP1A2-inh 0.018
CYP1A2-sub 0.953
CYP2c19-inh 0.05
CYP2c19-sub 0.052
CYP2c9-inh 0.01
CYP2c9-sub 0.066
CYP2d6-inh 0.015
CYP2d6-sub 0.044
CYP3a4-inh 0.011
CYP3a4-sub 0.175
Excretion
CL 9.268
T12 0.924
Toxicity
hERG 0.01
Ames 0.01
ROA 0.047
SkinSen 0.169
Carcinogencity 0.564
EI 0.924
Respiratory 0.026
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.954999
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