Chemoinformaics analysis of Hypaconitine
Molecular Weight | 615.72 | nRot | 8 |
Heavy Atom Molecular Weight | 570.36 | nRig | 32 |
Exact Molecular Weight | 615.304 | nRing | 7 |
Solubility: LogS | -3.941 | nHRing | 1 |
Solubility: LogP | 1.592 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 94.2357 |
nHD | 2 | BPOL | 59.0063 |
QED | 0.41 |
Synth | 7.166 |
Natural Product Likeliness | 3.081 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.903 |
HIA | 0.943 |
CACO-2 | -5.312 |
MDCK | 0.0000745 |
BBB | 0.128 |
PPB | 0.185311 |
VDSS | 1.703 |
FU | 0.607857 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.332 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.261 |
CYP3a4-inh | 0.179 |
CYP3a4-sub | 0.522 |
CL | 6.549 |
T12 | 0.009 |
hERG | 0.643 |
Ames | 0.069 |
ROA | 0.605 |
SkinSen | 0.011 |
Carcinogencity | 0.006 |
EI | 0.002 |
Respiratory | 0.974 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.870898 |