Chemoinformaics analysis of panaxoside a progenin i
Molecular Weight | 638.883 | nRot | 7 |
Heavy Atom Molecular Weight | 576.387 | nRig | 27 |
Exact Molecular Weight | 638.439 | nRing | 5 |
Solubility: LogS | -3.441 | nHRing | 1 |
Solubility: LogP | 3.416 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 108.679 |
nHD | 7 | BPOL | 65.6708 |
QED | 0.208 |
Synth | 5.57 |
Natural Product Likeliness | 3.012 |
NR-PPAR-gamma | 0.042 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.917 |
Pgp-sub | 0.018 |
HIA | 0.927 |
CACO-2 | -4.994 |
MDCK | 0.0000504 |
BBB | 0.079 |
PPB | 0.881454 |
VDSS | 0.845 |
FU | 0.0690551 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.807 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.073 |
CL | 3.983 |
T12 | 0.033 |
hERG | 0.038 |
Ames | 0.042 |
ROA | 0.316 |
SkinSen | 0.036 |
Carcinogencity | 0.007 |
EI | 0.004 |
Respiratory | 0.863 |
NR-Aromatase | 0.397 |
Antiviral | Yes |
Prediction | 0.751167 |