Chemoinformaics analysis of Huperserratinine
Molecular Weight | 427.541 | nRot | 4 |
Heavy Atom Molecular Weight | 394.277 | nRig | 27 |
Exact Molecular Weight | 427.236 | nRing | 5 |
Solubility: LogS | -3.899 | nHRing | 2 |
Solubility: LogP | 3.161 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 68.8642 |
nHD | 1 | BPOL | 40.0238 |
QED | 0.745 |
Synth | 5.085 |
Natural Product Likeliness | 1.677 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.997 |
HIA | 0.049 |
CACO-2 | -5.123 |
MDCK | 0.0000307 |
BBB | 0.954 |
PPB | 0.387499 |
VDSS | 2.962 |
FU | 0.491051 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.601 |
CYP2c19-inh | 0.386 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.674 |
CYP2c9-sub | 0.239 |
CYP2d6-inh | 0.613 |
CYP2d6-sub | 0.547 |
CYP3a4-inh | 0.941 |
CYP3a4-sub | 0.916 |
CL | 15.363 |
T12 | 0.751 |
hERG | 0.83 |
Ames | 0.06 |
ROA | 0.664 |
SkinSen | 0.236 |
Carcinogencity | 0.87 |
EI | 0.01 |
Respiratory | 0.971 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.862621 |