Chemoinformaics analysis of GRAECUNIN G
Molecular Weight | 885.054 | nRot | 8 |
Heavy Atom Molecular Weight | 812.478 | nRig | 48 |
Exact Molecular Weight | 884.477 | nRing | 9 |
Solubility: LogS | -2.638 | nHRing | 5 |
Solubility: LogP | 1.423 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 134 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 45 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 136.793 |
nHD | 9 | BPOL | 86.1189 |
QED | 0.148 |
Synth | 6.687 |
Natural Product Likeliness | 2.596 |
NR-PPAR-gamma | 0.037 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0.016 |
HIA | 0.976 |
CACO-2 | -5.737 |
MDCK | 0.000139417 |
BBB | 0.058 |
PPB | 0.821855 |
VDSS | 0.048 |
FU | 0.0859077 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.096 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.052 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.026 |
CL | 0.536 |
T12 | 0.026 |
hERG | 0.016 |
Ames | 0.107 |
ROA | 0.952 |
SkinSen | 0.002 |
Carcinogencity | 0.104 |
EI | 0.002 |
Respiratory | 0.054 |
NR-Aromatase | 0.644 |
Antiviral | Yes |
Prediction | 0.852533 |