Chemoinformaics analysis of Nemoroside
Molecular Weight | 528.551 | nRot | 10 |
Heavy Atom Molecular Weight | 492.263 | nRig | 21 |
Exact Molecular Weight | 528.221 | nRing | 4 |
Solubility: LogS | -2.924 | nHRing | 3 |
Solubility: LogP | 0.173 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 75.3785 |
nHD | 6 | BPOL | 45.6635 |
QED | 0.109 |
Synth | 5.579 |
Natural Product Likeliness | 3.324 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.87 |
HIA | 0.753 |
CACO-2 | -5.869 |
MDCK | 0.000179192 |
BBB | 0.192 |
PPB | 0.218419 |
VDSS | 0.42 |
FU | 0.554581 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.081 |
CL | 1.837 |
T12 | 0.862 |
hERG | 0.025 |
Ames | 0.039 |
ROA | 0.05 |
SkinSen | 0.334 |
Carcinogencity | 0.222 |
EI | 0.016 |
Respiratory | 0.834 |
NR-Aromatase | 0.057 |
Antiviral | Yes |
Prediction | 0.870177 |