Chemoinformaics analysis of MAJONOSIDE-R1
Molecular Weight | 817.023 | nRot | 8 |
Heavy Atom Molecular Weight | 744.447 | nRig | 37 |
Exact Molecular Weight | 816.487 | nRing | 7 |
Solubility: LogS | -2.567 | nHRing | 3 |
Solubility: LogP | 0.887 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 129 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 130.179 |
nHD | 10 | BPOL | 80.9109 |
QED | 0.148 |
Synth | 6.091 |
Natural Product Likeliness | 2.801 |
NR-PPAR-gamma | 0.206 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.913 |
Pgp-sub | 0.025 |
HIA | 0.99 |
CACO-2 | -5.444 |
MDCK | 0.000182214 |
BBB | 0.107 |
PPB | 0.411484 |
VDSS | 0.213 |
FU | 0.148009 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.322 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.037 |
CL | 0.895 |
T12 | 0.057 |
hERG | 0.023 |
Ames | 0.064 |
ROA | 0.521 |
SkinSen | 0.012 |
Carcinogencity | 0.005 |
EI | 0.002 |
Respiratory | 0.204 |
NR-Aromatase | 0.792 |
Antiviral | Yes |
Prediction | 0.843799 |