Chemoinformaics analysis of Leontoside B
Molecular Weight | 766.966 | nRot | 7 |
Heavy Atom Molecular Weight | 700.438 | nRig | 39 |
Exact Molecular Weight | 766.45 | nRing | 7 |
Solubility: LogS | -3.826 | nHRing | 2 |
Solubility: LogP | 2.801 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | 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 | 12 | APOL | 122.904 |
nHD | 8 | BPOL | 74.0237 |
QED | 0.138 |
Synth | 5.796 |
Natural Product Likeliness | 2.812 |
NR-PPAR-gamma | 0.114 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.978 |
Pgp-sub | 0.004 |
HIA | 0.868 |
CACO-2 | -5.746 |
MDCK | 0.00000871 |
BBB | 0.045 |
PPB | 0.845958 |
VDSS | 0.421 |
FU | 0.09832 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.824 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.438 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.09 |
CYP3a4-sub | 0.027 |
CL | 0.889 |
T12 | 0.731 |
hERG | 0.028 |
Ames | 0.149 |
ROA | 0.07 |
SkinSen | 0.082 |
Carcinogencity | 0.057 |
EI | 0.011 |
Respiratory | 0.947 |
NR-Aromatase | 0.76 |
Antiviral | Yes |
Prediction | 0.856718 |