Chemoinformaics analysis of (+)-PINORESINOL-BETA-D-GLUCOSIDE
Molecular Weight | 520.531 | nRot | 7 |
Heavy Atom Molecular Weight | 488.275 | nRig | 27 |
Exact Molecular Weight | 520.194 | nRing | 5 |
Solubility: LogS | -3.544 | nHRing | 3 |
Solubility: LogP | -0.087 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 73.5794 |
nHD | 5 | BPOL | 42.5186 |
QED | 0.349 |
Synth | 4.464 |
Natural Product Likeliness | 1.607 |
NR-PPAR-gamma | 0.08 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.693 |
HIA | 0.838 |
CACO-2 | -6.003 |
MDCK | 0.0000464 |
BBB | 0.263 |
PPB | 0.470849 |
VDSS | 0.531 |
FU | 0.236369 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.27 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.744 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.425 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.482 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.184 |
CL | 2.348 |
T12 | 0.141 |
hERG | 0.058 |
Ames | 0.292 |
ROA | 0.306 |
SkinSen | 0.041 |
Carcinogencity | 0.555 |
EI | 0.006 |
Respiratory | 0.026 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.944655 |