Chemoinformaics analysis of Solanolactoside B
Molecular Weight | 640.767 | nRot | 4 |
Heavy Atom Molecular Weight | 588.351 | nRig | 37 |
Exact Molecular Weight | 640.346 | nRing | 7 |
Solubility: LogS | -3.504 | nHRing | 3 |
Solubility: LogP | 0.553 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 99.4072 |
nHD | 6 | BPOL | 61.7148 |
QED | 0.185 |
Synth | 5.663 |
Natural Product Likeliness | 2.615 |
NR-PPAR-gamma | 0.072 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.065 |
HIA | 0.904 |
CACO-2 | -5.325 |
MDCK | 0.000129532 |
BBB | 0.057 |
PPB | 0.460877 |
VDSS | 0.563 |
FU | 0.252567 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.414 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.114 |
CL | 1.186 |
T12 | 0.07 |
hERG | 0.037 |
Ames | 0.085 |
ROA | 0.741 |
SkinSen | 0.011 |
Carcinogencity | 0.034 |
EI | 0.003 |
Respiratory | 0.182 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.816238 |