Chemoinformaics analysis of WITHAPERUVIN
Molecular Weight | 520.619 | nRot | 2 |
Heavy Atom Molecular Weight | 480.299 | nRig | 29 |
Exact Molecular Weight | 520.267 | nRing | 5 |
Solubility: LogS | -2.947 | nHRing | 1 |
Solubility: LogP | 1.185 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 80.6497 |
nHD | 6 | BPOL | 43.6003 |
QED | 0.336 |
Synth | 5.514 |
Natural Product Likeliness | 2.889 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.158 |
Pgp-sub | 0.979 |
HIA | 0.728 |
CACO-2 | -5.267 |
MDCK | 0.0000138 |
BBB | 0.999 |
PPB | 0.545128 |
VDSS | 0.611 |
FU | 0.256438 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.815 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.12 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.277 |
CYP3a4-sub | 0.926 |
CL | 2.325 |
T12 | 0.21 |
hERG | 0.031 |
Ames | 0.078 |
ROA | 0.955 |
SkinSen | 0.013 |
Carcinogencity | 0.052 |
EI | 0.007 |
Respiratory | 0.432 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.697922 |