Chemoinformaics analysis of gigantea saponin 3
Molecular Weight | 1942.02 | nRot | 26 |
Heavy Atom Molecular Weight | 1800.9 | nRig | 85 |
Exact Molecular Weight | 1940.85 | nRing | 15 |
Solubility: LogS | -2.097 | nHRing | 10 |
Solubility: LogP | -0.647 | No. of Aliphatic Rings | 15 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 274 | No. of Aliphatic Hetero Cycles | 10 |
No. of Heavy Atom | 134 | No. of Aromatic Carbocycles | 0 |
nHetero | 48 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 140 | No. of Saturated Hetero Cycles | 10 |
No. of Carbon atom | 86 | No. of Saturated Rings | 14 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 48 | No. of Arom Bond | 0 |
nHA | 48 | APOL | 275.467 |
nHD | 27 | BPOL | 176.037 |
QED | 0.022 |
Synth | 8.411 |
Natural Product Likeliness | 1.544 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.753 |
MDCK | 0.00171376 |
BBB | 0.454 |
PPB | 0.441245 |
VDSS | -0.962 |
FU | 0.295018 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.025 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.009 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0 |
CL | -2.713 |
T12 | 0.885 |
hERG | 0.442 |
Ames | 0.021 |
ROA | 0.018 |
SkinSen | 0.206 |
Carcinogencity | 0.002 |
EI | 0.003 |
Respiratory | 0.029 |
NR-Aromatase | 0.563 |
Antiviral | Yes |
Prediction | 0.838587 |