Chemoinformaics analysis of gypenoside lxxiv
Molecular Weight | 801.024 | nRot | 11 |
Heavy Atom Molecular Weight | 728.448 | nRig | 33 |
Exact Molecular Weight | 800.492 | nRing | 6 |
Solubility: LogS | -3.985 | nHRing | 2 |
Solubility: LogP | 2.513 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 128 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 129.377 |
nHD | 10 | BPOL | 79.1749 |
QED | 0.104 |
Synth | 6.044 |
Natural Product Likeliness | 2.392 |
NR-PPAR-gamma | 0.047 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.99 |
Pgp-sub | 0.023 |
HIA | 0.983 |
CACO-2 | -5.619 |
MDCK | 0.0000441 |
BBB | 0.012 |
PPB | 0.8967 |
VDSS | 0.392 |
FU | 0.0648704 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.441 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.028 |
CL | 0.793 |
T12 | 0.366 |
hERG | 0.063 |
Ames | 0.06 |
ROA | 0.055 |
SkinSen | 0.057 |
Carcinogencity | 0.005 |
EI | 0.007 |
Respiratory | 0.445 |
NR-Aromatase | 0.772 |
Antiviral | Yes |
Prediction | 0.837004 |