Chemoinformaics analysis of ARCHANGELICIN
Molecular Weight | 426.465 | nRot | 5 |
Heavy Atom Molecular Weight | 400.257 | nRig | 20 |
Exact Molecular Weight | 426.168 | nRing | 3 |
Solubility: LogS | -3.877 | nHRing | 2 |
Solubility: LogP | 3.755 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 63.0306 |
nHD | 0 | BPOL | 35.6314 |
QED | 0.398 |
Synth | 4.067 |
Natural Product Likeliness | 1.986 |
NR-PPAR-gamma | 0.087 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.019 |
CACO-2 | -4.755 |
MDCK | 0.0000215 |
BBB | 0.012 |
PPB | 0.815147 |
VDSS | 1.884 |
FU | 0.072497 |
CYP1A2-inh | 0.238 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.9 |
CYP2c19-sub | 0.265 |
CYP2c9-inh | 0.912 |
CYP2c9-sub | 0.19 |
CYP2d6-inh | 0.896 |
CYP2d6-sub | 0.236 |
CYP3a4-inh | 0.933 |
CYP3a4-sub | 0.617 |
CL | 6.292 |
T12 | 0.606 |
hERG | 0.011 |
Ames | 0.085 |
ROA | 0.101 |
SkinSen | 0.307 |
Carcinogencity | 0.528 |
EI | 0.023 |
Respiratory | 0.146 |
NR-Aromatase | 0.942 |
Antiviral | Yes |
Prediction | 0.830991 |