Chemoinformaics analysis of NOMILINIC-ACID-17-O-BETA-D-GLUCOSIDE
Molecular Weight | 712.742 | nRot | 11 |
Heavy Atom Molecular Weight | 664.358 | nRig | 29 |
Exact Molecular Weight | 712.294 | nRing | 5 |
Solubility: LogS | -2.75 | nHRing | 3 |
Solubility: LogP | 0.195 | No. of Aliphatic Rings | 4 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 34 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 16 | No. of Arom Bond | 5 |
nHA | 14 | APOL | 101.618 |
nHD | 7 | BPOL | 60.3059 |
QED | 0.122 |
Synth | 6.429 |
Natural Product Likeliness | 2.614 |
NR-PPAR-gamma | 0.518 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.941 |
HIA | 0.985 |
CACO-2 | -6.282 |
MDCK | 0.000331881 |
BBB | 0.084 |
PPB | 0.535832 |
VDSS | 0.287 |
FU | 0.327019 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.333 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.012 |
CL | 1.635 |
T12 | 0.607 |
hERG | 0.001 |
Ames | 0.132 |
ROA | 0.976 |
SkinSen | 0.006 |
Carcinogencity | 0.642 |
EI | 0.005 |
Respiratory | 0.954 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.841297 |