Chemoinformaics analysis of Flemichin E
Molecular Weight | 506.595 | nRot | 3 |
Heavy Atom Molecular Weight | 472.323 | nRig | 7 |
Exact Molecular Weight | 506.23 | nRing | 5 |
Solubility: LogS | -2.735 | nHRing | 3 |
Solubility: LogP | 2.969 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 78.385 |
nHD | 3 | BPOL | 40.185 |
QED | 0.664 |
Synth | 1.491 |
Natural Product Likeliness | -0.008 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.256 |
MDCK | 0.0000428 |
BBB | 0.964 |
PPB | 0.579196 |
VDSS | 2.828 |
FU | 0.362215 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.291 |
CYP2c19-inh | 0.842 |
CYP2c19-sub | 0.53 |
CYP2c9-inh | 0.337 |
CYP2c9-sub | 0.239 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.448 |
CL | 9.044 |
T12 | 0.796 |
hERG | 0.05 |
Ames | 0.065 |
ROA | 0.044 |
SkinSen | 0.185 |
Carcinogencity | 0.385 |
EI | 0.963 |
Respiratory | 0.046 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.90214 |