Chemoinformaics analysis of POLYSTHICOL
Molecular Weight | 454.783 | nRot | 6 |
Heavy Atom Molecular Weight | 400.351 | nRig | 23 |
Exact Molecular Weight | 454.417 | nRing | 5 |
Solubility: LogS | -6.519 | nHRing | 0 |
Solubility: LogP | 7.595 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 90.2488 |
nHD | 1 | BPOL | 54.1732 |
QED | 0.397 |
Synth | 5.551 |
Natural Product Likeliness | 3.137 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -5.005 |
MDCK | 0.00000853 |
BBB | 0.422 |
PPB | 1.003 |
VDSS | 1.522 |
FU | 0.0158767 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.502 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.415 |
CYP2d6-inh | 0.076 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.367 |
CYP3a4-sub | 0.647 |
CL | 14.413 |
T12 | 0.007 |
hERG | 0.18 |
Ames | 0.019 |
ROA | 0.11 |
SkinSen | 0.359 |
Carcinogencity | 0.018 |
EI | 0.07 |
Respiratory | 0.862 |
NR-Aromatase | 0.533 |
Antiviral | No |
Prediction | 0.635018 |