Chemoinformaics analysis of Polyanthin
Molecular Weight | 424.537 | nRot | 4 |
Heavy Atom Molecular Weight | 392.281 | nRig | 25 |
Exact Molecular Weight | 424.225 | nRing | 4 |
Solubility: LogS | -5.565 | nHRing | 1 |
Solubility: LogP | 5.082 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 68.7674 |
nHD | 0 | BPOL | 39.0466 |
QED | 0.368 |
Synth | 3.917 |
Natural Product Likeliness | 2.143 |
NR-PPAR-gamma | 0.211 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.784 |
MDCK | 0.000024 |
BBB | 0.034 |
PPB | 0.959626 |
VDSS | 1.444 |
FU | 0.0687891 |
CYP1A2-inh | 0.27 |
CYP1A2-sub | 0.373 |
CYP2c19-inh | 0.385 |
CYP2c19-sub | 0.197 |
CYP2c9-inh | 0.426 |
CYP2c9-sub | 0.819 |
CYP2d6-inh | 0.287 |
CYP2d6-sub | 0.87 |
CYP3a4-inh | 0.401 |
CYP3a4-sub | 0.38 |
CL | 3.616 |
T12 | 0.117 |
hERG | 0.173 |
Ames | 0.019 |
ROA | 0.026 |
SkinSen | 0.354 |
Carcinogencity | 0.093 |
EI | 0.21 |
Respiratory | 0.446 |
NR-Aromatase | 0.545 |
Antiviral | Yes |
Prediction | 0.65127 |