Chemoinformaics analysis of Pterostilbene
Molecular Weight | 256.301 | nRot | 4 |
Heavy Atom Molecular Weight | 240.173 | nRig | 13 |
Exact Molecular Weight | 256.11 | nRing | 2 |
Solubility: LogS | -4.012 | nHRing | 0 |
Solubility: LogP | 3.831 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | 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 | 16 | 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 | 39.7947 |
nHD | 1 | BPOL | 19.5233 |
QED | 0.85 |
Synth | 1.887 |
Natural Product Likeliness | 0.376 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.947 |
Pgp-sub | 0.004 |
HIA | 0.01 |
CACO-2 | -4.929 |
MDCK | 0.0000156 |
BBB | 0.247 |
PPB | 0.991932 |
VDSS | 1.051 |
FU | 0.0108691 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.808 |
CYP2c19-sub | 0.608 |
CYP2c9-inh | 0.264 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.606 |
CYP2d6-sub | 0.949 |
CYP3a4-inh | 0.865 |
CYP3a4-sub | 0.484 |
CL | 11.281 |
T12 | 0.864 |
hERG | 0.443 |
Ames | 0.608 |
ROA | 0.028 |
SkinSen | 0.96 |
Carcinogencity | 0.185 |
EI | 0.961 |
Respiratory | 0.624 |
NR-Aromatase | 0.046 |
Antiviral | No |
Prediction | 0.756223 |