Chemoinformaics analysis of C SENECIONINE-N-OXIDE
Molecular Weight | 351.399 | nRot | 0 |
Heavy Atom Molecular Weight | 326.199 | nRig | 22 |
Exact Molecular Weight | 351.168 | nRing | 3 |
Solubility: LogS | -0.781 | nHRing | 3 |
Solubility: LogP | 0.92 | 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 | 0.232 |
Synth | 5.694 |
Natural Product Likeliness | 3.365 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.994 |
HIA | 0.954 |
CACO-2 | -5.347 |
MDCK | 0.000246675 |
BBB | 0.507 |
PPB | 0.18571 |
VDSS | 0.757 |
FU | 0.696088 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.207 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.231 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.424 |
CL | 9.56 |
T12 | 0.944 |
hERG | 0.006 |
Ames | 0.007 |
ROA | 0.909 |
SkinSen | 0.119 |
Carcinogencity | 0.95 |
EI | 0.023 |
Respiratory | 0.398 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.802572 |