Chemoinformaics analysis of majonoside-R2
Molecular Weight | 786.997 | nRot | 7 |
Heavy Atom Molecular Weight | 716.437 | nRig | 37 |
Exact Molecular Weight | 786.477 | nRing | 7 |
Solubility: LogS | -2.891 | nHRing | 3 |
Solubility: LogP | 1.798 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 125 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 41 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 126.374 |
nHD | 9 | BPOL | 78.9045 |
QED | 0.164 |
Synth | 6.061 |
Natural Product Likeliness | 3.003 |
NR-PPAR-gamma | 0.303 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.914 |
Pgp-sub | 0.017 |
HIA | 0.974 |
CACO-2 | -5.322 |
MDCK | 0.000109216 |
BBB | 0.082 |
PPB | 0.475746 |
VDSS | 0.292 |
FU | 0.132986 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.388 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.045 |
CL | 0.881 |
T12 | 0.043 |
hERG | 0.027 |
Ames | 0.066 |
ROA | 0.495 |
SkinSen | 0.016 |
Carcinogencity | 0.005 |
EI | 0.002 |
Respiratory | 0.361 |
NR-Aromatase | 0.792 |
Antiviral | Yes |
Prediction | 0.843799 |