Chemoinformaics analysis of vittarin-B
Molecular Weight | 244.29 | nRot | 4 |
Heavy Atom Molecular Weight | 228.162 | nRig | 12 |
Exact Molecular Weight | 244.11 | nRing | 2 |
Solubility: LogS | -2.936 | nHRing | 0 |
Solubility: LogP | 3.081 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 38.1247 |
nHD | 2 | BPOL | 17.7873 |
QED | 0.869 |
Synth | 1.83 |
Natural Product Likeliness | 0.466 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.347 |
Pgp-sub | 0.009 |
HIA | 0.007 |
CACO-2 | -4.835 |
MDCK | 0.000014 |
BBB | 0.06 |
PPB | 0.956736 |
VDSS | 1.521 |
FU | 0.0372184 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.9 |
CYP2c19-inh | 0.967 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.833 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.972 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.872 |
CYP3a4-sub | 0.253 |
CL | 12.913 |
T12 | 0.873 |
hERG | 0.299 |
Ames | 0.058 |
ROA | 0.042 |
SkinSen | 0.954 |
Carcinogencity | 0.057 |
EI | 0.979 |
Respiratory | 0.312 |
NR-Aromatase | 0.07 |
Antiviral | No |
Prediction | 0.679454 |