Chemoinformaics analysis of Hippeastrine N-oxide
Molecular Weight | 331.324 | nRot | 0 |
Heavy Atom Molecular Weight | 314.188 | nRig | 25 |
Exact Molecular Weight | 331.106 | nRing | 5 |
Solubility: LogS | -1.159 | nHRing | 3 |
Solubility: LogP | 0.091 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 45.6375 |
nHD | 1 | BPOL | 25.1385 |
QED | 0.331 |
Synth | 4.785 |
Natural Product Likeliness | 2.217 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.998 |
HIA | 0.948 |
CACO-2 | -5.551 |
MDCK | 0.000101717 |
BBB | 0.547 |
PPB | 0.374897 |
VDSS | 2.272 |
FU | 0.718686 |
CYP1A2-inh | 0.118 |
CYP1A2-sub | 0.704 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.53 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.476 |
CYP2d6-inh | 0.089 |
CYP2d6-sub | 0.243 |
CYP3a4-inh | 0.151 |
CYP3a4-sub | 0.276 |
CL | 13.863 |
T12 | 0.953 |
hERG | 0.006 |
Ames | 0.007 |
ROA | 0.804 |
SkinSen | 0.035 |
Carcinogencity | 0.927 |
EI | 0.028 |
Respiratory | 0.312 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.72303 |