Chemoinformaics analysis of NOMILIN-17-O-BETA-D-GLUCOPYRANOSIDE
Molecular Weight | 694.727 | nRot | 7 |
Heavy Atom Molecular Weight | 648.359 | nRig | 35 |
Exact Molecular Weight | 694.284 | nRing | 6 |
Solubility: LogS | -3.449 | nHRing | 4 |
Solubility: LogP | 1.494 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 34 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 15 | No. of Arom Bond | 5 |
nHA | 14 | APOL | 99.4825 |
nHD | 5 | BPOL | 60.0355 |
QED | 0.198 |
Synth | 6.319 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.874 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.207 |
Pgp-sub | 0.983 |
HIA | 0.981 |
CACO-2 | -5.841 |
MDCK | 0.000177772 |
BBB | 0.096 |
PPB | 0.655686 |
VDSS | 0.319 |
FU | 0.323588 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.044 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.233 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.058 |
CL | 2.315 |
T12 | 0.305 |
hERG | 0.002 |
Ames | 0.138 |
ROA | 0.982 |
SkinSen | 0.008 |
Carcinogencity | 0.549 |
EI | 0.005 |
Respiratory | 0.964 |
NR-Aromatase | 0.107 |
Antiviral | Yes |
Prediction | 0.904215 |