Chemoinformaics analysis of PHYSALIN A
Molecular Weight | 526.538 | nRot | 0 |
Heavy Atom Molecular Weight | 496.298 | nRig | 38 |
Exact Molecular Weight | 526.184 | nRing | 7 |
Solubility: LogS | -3.776 | nHRing | 4 |
Solubility: LogP | 1.379 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 74.7838 |
nHD | 3 | BPOL | 38.7762 |
QED | 0.299 |
Synth | 7.337 |
Natural Product Likeliness | 3.559 |
NR-PPAR-gamma | 0.853 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.841 |
Pgp-sub | 0.305 |
HIA | 0.862 |
CACO-2 | -5.333 |
MDCK | 0.0000125 |
BBB | 0.888 |
PPB | 0.696028 |
VDSS | 0.681 |
FU | 0.260288 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.786 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.036 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.418 |
CYP3a4-sub | 0.929 |
CL | 4.654 |
T12 | 0.06 |
hERG | 0.028 |
Ames | 0.075 |
ROA | 0.996 |
SkinSen | 0.025 |
Carcinogencity | 0.92 |
EI | 0.008 |
Respiratory | 0.94 |
NR-Aromatase | 0.947 |
Antiviral | Yes |
Prediction | 0.807711 |