Chemoinformaics analysis of matairesinoside
Molecular Weight | 520.531 | nRot | 9 |
Heavy Atom Molecular Weight | 488.275 | nRig | 24 |
Exact Molecular Weight | 520.194 | nRing | 4 |
Solubility: LogS | -3.239 | nHRing | 2 |
Solubility: LogP | 0.526 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 73.5794 |
nHD | 5 | BPOL | 41.6506 |
QED | 0.286 |
Synth | 4.166 |
Natural Product Likeliness | 1.88 |
NR-PPAR-gamma | 0.029 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.144 |
HIA | 0.669 |
CACO-2 | -5.964 |
MDCK | 0.000057 |
BBB | 0.429 |
PPB | 0.827431 |
VDSS | 0.419 |
FU | 0.145723 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.254 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.48 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.831 |
CYP3a4-inh | 0.175 |
CYP3a4-sub | 0.25 |
CL | 11.114 |
T12 | 0.633 |
hERG | 0.11 |
Ames | 0.185 |
ROA | 0.04 |
SkinSen | 0.06 |
Carcinogencity | 0.59 |
EI | 0.007 |
Respiratory | 0.015 |
NR-Aromatase | 0.757 |
Antiviral | Yes |
Prediction | 0.925771 |