Chemoinformaics analysis of Hedera-Nepalensis-Saponin-F
Molecular Weight | 766.966 | nRot | 6 |
Heavy Atom Molecular Weight | 700.438 | nRig | 39 |
Exact Molecular Weight | 766.45 | nRing | 7 |
Solubility: LogS | -3.053 | nHRing | 2 |
Solubility: LogP | 2.523 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | 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 | 122.904 |
nHD | 8 | BPOL | 74.0237 |
QED | 0.11 |
Synth | 5.797 |
Natural Product Likeliness | 2.794 |
NR-PPAR-gamma | 0.7 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.121 |
Pgp-sub | 0.002 |
HIA | 0.894 |
CACO-2 | -5.335 |
MDCK | 0.000047 |
BBB | 0.061 |
PPB | 0.892655 |
VDSS | 0.616 |
FU | 0.0823307 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.598 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.055 |
CL | 0.991 |
T12 | 0.026 |
hERG | 0.003 |
Ames | 0.126 |
ROA | 0.141 |
SkinSen | 0.002 |
Carcinogencity | 0.035 |
EI | 0.003 |
Respiratory | 0.154 |
NR-Aromatase | 0.808 |
Antiviral | Yes |
Prediction | 0.851487 |