Chemoinformaics analysis of Senecionine N-oxide
Molecular Weight | 351.399 | nRot | 0 |
Heavy Atom Molecular Weight | 326.199 | nRig | 40 |
Exact Molecular Weight | 351.168 | nRing | 3 |
Solubility: LogS | -3.795 | nHRing | 3 |
Solubility: LogP | 1.616 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 52.6418 |
nHD | 1 | BPOL | 32.2962 |
QED | 0.339 |
Synth | 7.829 |
Natural Product Likeliness | 3.527 |
NR-PPAR-gamma | 0.957 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.399 |
HIA | 0.66 |
CACO-2 | -5.331 |
MDCK | 0.0000269 |
BBB | 0.837 |
PPB | 0.271894 |
VDSS | 0.483 |
FU | 0.633987 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.79 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.4 |
CYP3a4-sub | 0.923 |
CL | 6.365 |
T12 | 0.031 |
hERG | 0.009 |
Ames | 0.161 |
ROA | 1 |
SkinSen | 0.015 |
Carcinogencity | 0.97 |
EI | 0.008 |
Respiratory | 0.938 |
NR-Aromatase | 0.928 |
Antiviral | Yes |
Prediction | 0.802572 |