Chemoinformaics analysis of Angeloylgomisin H
Molecular Weight | 500.588 | nRot | 7 |
Heavy Atom Molecular Weight | 464.3 | nRig | 20 |
Exact Molecular Weight | 500.241 | nRing | 3 |
Solubility: LogS | -4.925 | nHRing | 0 |
Solubility: LogP | 3.906 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 77.1805 |
nHD | 1 | BPOL | 47.3995 |
QED | 0.331 |
Synth | 3.785 |
Natural Product Likeliness | 1.725 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.993 |
Pgp-sub | 0.003 |
HIA | 0.027 |
CACO-2 | -4.889 |
MDCK | 0.000023 |
BBB | 0.039 |
PPB | 0.724501 |
VDSS | 0.724 |
FU | 0.305038 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.542 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.48 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.838 |
CYP3a4-sub | 0.799 |
CL | 6.495 |
T12 | 0.181 |
hERG | 0.035 |
Ames | 0.019 |
ROA | 0.391 |
SkinSen | 0.24 |
Carcinogencity | 0.021 |
EI | 0.069 |
Respiratory | 0.46 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.887852 |