Chemoinformaics analysis of (isoetin?7?O???D?glucopyranosyl?2??O???L?arabinopyranoside
Molecular Weight | 612.493 | nRot | 6 |
Heavy Atom Molecular Weight | 584.269 | nRig | 30 |
Exact Molecular Weight | 612.133 | nRing | 5 |
Solubility: LogS | -2.144 | nHRing | 3 |
Solubility: LogP | -0.639 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | 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 | 16 |
No. of Oxygen atom | 17 | No. of Arom Bond | 17 |
nHA | 17 | APOL | 75.7242 |
nHD | 11 | BPOL | 37.6378 |
QED | 0.123 |
Synth | 4.869 |
Natural Product Likeliness | 1.817 |
NR-PPAR-gamma | 0.089 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.998 |
HIA | 0.947 |
CACO-2 | -6.559 |
MDCK | 0.0000484 |
BBB | 0.096 |
PPB | 0.792954 |
VDSS | 0.635 |
FU | 0.187633 |
CYP1A2-inh | 0.088 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.002 |
CL | 1.221 |
T12 | 0.773 |
hERG | 0.301 |
Ames | 0.771 |
ROA | 0.006 |
SkinSen | 0.553 |
Carcinogencity | 0.036 |
EI | 0.043 |
Respiratory | 0.021 |
NR-Aromatase | 0.766 |
Antiviral | Yes |
Prediction | 0.7743 |