Chemoinformaics analysis of Graecunin-E
Molecular Weight | 1047.19 | nRot | 11 |
Heavy Atom Molecular Weight | 964.539 | nRig | 54 |
Exact Molecular Weight | 1046.53 | nRing | 10 |
Solubility: LogS | -1.464 | nHRing | 6 |
Solubility: LogP | -0.569 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 155 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 51 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 157.491 |
nHD | 12 | BPOL | 99.623 |
QED | 0.1 |
Synth | 7.171 |
Natural Product Likeliness | 2.262 |
NR-PPAR-gamma | 0.108 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.197 |
Pgp-sub | 0.043 |
HIA | 0.999 |
CACO-2 | -6.158 |
MDCK | 0.000373549 |
BBB | 0.096 |
PPB | 0.520218 |
VDSS | -0.275 |
FU | 0.102247 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.008 |
CL | 0.181 |
T12 | 0.023 |
hERG | 0.012 |
Ames | 0.082 |
ROA | 0.973 |
SkinSen | 0.001 |
Carcinogencity | 0.07 |
EI | 0.001 |
Respiratory | 0.016 |
NR-Aromatase | 0.624 |
Antiviral | Yes |
Prediction | 0.850161 |