Chemoinformaics analysis of Gelsemine N-oxide
Molecular Weight | 338.407 | nRot | 1 |
Heavy Atom Molecular Weight | 316.231 | nRig | 27 |
Exact Molecular Weight | 338.163 | nRing | 6 |
Solubility: LogS | -1.381 | nHRing | 3 |
Solubility: LogP | 0.026 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 52.6754 |
nHD | 1 | BPOL | 27.2526 |
QED | 0.484 |
Synth | 6.829 |
Natural Product Likeliness | 2.046 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.253 |
HIA | 0.953 |
CACO-2 | -5.478 |
MDCK | 0.0000487 |
BBB | 0.607 |
PPB | 0.221641 |
VDSS | 1.005 |
FU | 0.710316 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.317 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.431 |
CYP3a4-inh | 0.145 |
CYP3a4-sub | 0.919 |
CL | 14.129 |
T12 | 0.881 |
hERG | 0.002 |
Ames | 0.021 |
ROA | 0.938 |
SkinSen | 0.025 |
Carcinogencity | 0.793 |
EI | 0.026 |
Respiratory | 0.173 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.617687 |