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Chemoinformaics analysis of Isobarbituric acid


Physiochemical Properties
Molecular Weight 128.087 nRot 0
Heavy Atom Molecular Weight 124.055 nRig 8
Exact Molecular Weight 128.022 nRing 1
Solubility: LogS -1.286 nHRing 1
Solubility: LogP -1.322 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 13.9532
nHD 3 BPOL 6.88883
Medicinal Chemistry Properties
QED 0.409
Synth 2.82
Natural Product Likeliness 0.009
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.008
HIA 0.974
CACO-2 -5.685
Distribution
MDCK 0.00000861
BBB 0.018
PPB 0.121345
VDSS 0.433
Metabolism
FU 0.80392
CYP1A2-inh 0.017
CYP1A2-sub 0.972
CYP2c19-inh 0.036
CYP2c19-sub 0.05
CYP2c9-inh 0.011
CYP2c9-sub 0.142
CYP2d6-inh 0.006
CYP2d6-sub 0.046
CYP3a4-inh 0.006
CYP3a4-sub 0.1
Excretion
CL 10.306
T12 0.948
Toxicity
hERG 0.013
Ames 0.067
ROA 0.314
SkinSen 0.189
Carcinogencity 0.077
EI 0.922
Respiratory 0.04
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.857582
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