Chemoinformaics analysis of gypenoside lxxix
Molecular Weight | 785.025 | nRot | 11 |
Heavy Atom Molecular Weight | 712.449 | nRig | 33 |
Exact Molecular Weight | 784.497 | nRing | 6 |
Solubility: LogS | -4.178 | nHRing | 2 |
Solubility: LogP | 3.129 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 127 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | 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 | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 128.575 |
nHD | 9 | BPOL | 79.1749 |
QED | 0.109 |
Synth | 5.947 |
Natural Product Likeliness | 2.303 |
NR-PPAR-gamma | 0.078 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.01 |
HIA | 0.957 |
CACO-2 | -5.449 |
MDCK | 0.0000279 |
BBB | 0.004 |
PPB | 0.930175 |
VDSS | 0.563 |
FU | 0.0388753 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.607 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.033 |
CL | 0.849 |
T12 | 0.294 |
hERG | 0.082 |
Ames | 0.057 |
ROA | 0.027 |
SkinSen | 0.153 |
Carcinogencity | 0.005 |
EI | 0.009 |
Respiratory | 0.66 |
NR-Aromatase | 0.765 |
Antiviral | Yes |
Prediction | 0.839413 |