Chemoinformaics analysis of Medicoside-L
Molecular Weight | 1297.4 | nRot | 15 |
Heavy Atom Molecular Weight | 1200.63 | nRig | 58 |
Exact Molecular Weight | 1296.6 | nRing | 10 |
Solubility: LogS | -0.732 | nHRing | 5 |
Solubility: LogP | -2.198 | No. of Aliphatic Rings | 10 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 186 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 90 | No. of Aromatic Carbocycles | 0 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 96 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 60 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 30 | No. of Arom Bond | 0 |
nHA | 29 | APOL | 188.272 |
nHD | 18 | BPOL | 115.404 |
QED | 0.041 |
Synth | 7.434 |
Natural Product Likeliness | 1.842 |
NR-PPAR-gamma | 0.798 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.465 |
Pgp-sub | 0.171 |
HIA | 1 |
CACO-2 | -6.598 |
MDCK | 0.00207295 |
BBB | 0.221 |
PPB | 0.380021 |
VDSS | -0.354 |
FU | 0.199942 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0 |
CL | -0.2 |
T12 | 0.023 |
hERG | 0.001 |
Ames | 0.046 |
ROA | 0.495 |
SkinSen | 0 |
Carcinogencity | 0.02 |
EI | 0 |
Respiratory | 0.002 |
NR-Aromatase | 0.774 |
Antiviral | Yes |
Prediction | 0.816576 |