Chemoinformaics analysis of Polygonimitin B
Molecular Weight | 418.398 | nRot | 3 |
Heavy Atom Molecular Weight | 396.222 | nRig | 23 |
Exact Molecular Weight | 418.126 | nRing | 4 |
Solubility: LogS | -3.928 | nHRing | 2 |
Solubility: LogP | 1.484 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 9 | No. of Arom Bond | 16 |
nHA | 9 | APOL | 56.9574 |
nHD | 5 | BPOL | 28.1466 |
QED | 0.382 |
Synth | 3.863 |
Natural Product Likeliness | 1.875 |
NR-PPAR-gamma | 0.14 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.989 |
HIA | 0.369 |
CACO-2 | -5.889 |
MDCK | 0.0000128 |
BBB | 0.072 |
PPB | 0.848702 |
VDSS | 0.865 |
FU | 0.115722 |
CYP1A2-inh | 0.326 |
CYP1A2-sub | 0.386 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.136 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.446 |
CYP2d6-inh | 0.162 |
CYP2d6-sub | 0.334 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.053 |
CL | 2.724 |
T12 | 0.502 |
hERG | 0.067 |
Ames | 0.668 |
ROA | 0.031 |
SkinSen | 0.725 |
Carcinogencity | 0.073 |
EI | 0.348 |
Respiratory | 0.032 |
NR-Aromatase | 0.715 |
Antiviral | Yes |
Prediction | 0.789658 |