Chemoinformaics analysis of MADHUCOSIDE B
Molecular Weight | 1517.62 | nRot | 18 |
Heavy Atom Molecular Weight | 1404.72 | nRig | 68 |
Exact Molecular Weight | 1516.69 | nRing | 12 |
Solubility: LogS | -0.228 | nHRing | 7 |
Solubility: LogP | -2.588 | No. of Aliphatic Rings | 12 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 217 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 105 | No. of Aromatic Carbocycles | 0 |
nHetero | 36 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 112 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 69 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 36 | No. of Arom Bond | 0 |
nHA | 36 | APOL | 218.783 |
nHD | 21 | BPOL | 137.531 |
QED | 0.034 |
Synth | 6.912 |
Natural Product Likeliness | 1.983 |
NR-PPAR-gamma | 0.763 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.167 |
Pgp-sub | 0.234 |
HIA | 1 |
CACO-2 | -6.378 |
MDCK | 0.00224853 |
BBB | 0.211 |
PPB | 0.259746 |
VDSS | -1.016 |
FU | 0.210518 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0 |
CL | -1.23 |
T12 | 0.011 |
hERG | 0.001 |
Ames | 0.03 |
ROA | 0.802 |
SkinSen | 0 |
Carcinogencity | 0.013 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.786 |
Antiviral | Yes |
Prediction | 0.824664 |