Chemoinformaics analysis of Isobarbituric acid
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 |
QED | 0.409 |
Synth | 2.82 |
Natural Product Likeliness | 0.009 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.974 |
CACO-2 | -5.685 |
MDCK | 0.00000861 |
BBB | 0.018 |
PPB | 0.121345 |
VDSS | 0.433 |
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 |
CL | 10.306 |
T12 | 0.948 |
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 | No |
Prediction | 0.857582 |