Chemoinformaics analysis of Eugenigrandin A
Molecular Weight | 1222.89 | nRot | 2 |
Heavy Atom Molecular Weight | 1184.58 | nRig | 76 |
Exact Molecular Weight | 1222.13 | nRing | 13 |
Solubility: LogS | -4.054 | nHRing | 6 |
Solubility: LogP | 2.299 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 7 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 126 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 88 | No. of Aromatic Carbocycles | 7 |
nHetero | 32 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 56 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 42 |
No. of Oxygen atom | 32 | No. of Arom Bond | 42 |
nHA | 32 | APOL | 144.522 |
nHD | 21 | BPOL | 52.8779 |
QED | 0.067 |
Synth | 4.811 |
Natural Product Likeliness | 1.183 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.109 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.521 |
MDCK | 0.00000172 |
BBB | 0 |
PPB | 0.949476 |
VDSS | 0.055 |
FU | 1.24388 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.013 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.042 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0.007 |
CL | 8.461 |
T12 | 0.874 |
hERG | 0.004 |
Ames | 0.056 |
ROA | 0 |
SkinSen | 0.968 |
Carcinogencity | 0.001 |
EI | 0.943 |
Respiratory | 0 |
NR-Aromatase | 0.168 |
Antiviral | Yes |
Prediction | 0.755787 |