Chemoinformaics analysis of UROCANIC-ACID
Molecular Weight | 138.126 | nRot | 2 |
Heavy Atom Molecular Weight | 132.078 | nRig | 7 |
Exact Molecular Weight | 138.043 | nRing | 1 |
Solubility: LogS | -0.238 | nHRing | 1 |
Solubility: LogP | 0.057 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 17.8248 |
nHD | 2 | BPOL | 8.59724 |
QED | 0.585 |
Synth | 3.266 |
Natural Product Likeliness | 0.63 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.038 |
HIA | 0.013 |
CACO-2 | -5.354 |
MDCK | 0.00000315 |
BBB | 0.527 |
PPB | 0.263472 |
VDSS | 0.334 |
FU | 0.74344 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.223 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.564 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.081 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.067 |
CL | 5.043 |
T12 | 0.939 |
hERG | 0.024 |
Ames | 0.016 |
ROA | 0.848 |
SkinSen | 0.954 |
Carcinogencity | 0.025 |
EI | 0.991 |
Respiratory | 0.607 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.933919 |