Chemoinformaics analysis of Ferrubietolide
Molecular Weight | 568.886 | nRot | 1 |
Heavy Atom Molecular Weight | 512.438 | nRig | 40 |
Exact Molecular Weight | 568.428 | nRing | 9 |
Solubility: LogS | -7.933 | nHRing | 1 |
Solubility: LogP | 9.585 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 7 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 105.744 |
nHD | 0 | BPOL | 58.7836 |
QED | 0.191 |
Synth | 6.687 |
Natural Product Likeliness | 1.96 |
NR-PPAR-gamma | 0.169 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.081 |
Pgp-sub | 0 |
HIA | 0.487 |
CACO-2 | -5.311 |
MDCK | 0.00000485 |
BBB | 0.453 |
PPB | 1.00077 |
VDSS | 1.416 |
FU | 0.0105626 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.454 |
CYP2c19-inh | 0.097 |
CYP2c19-sub | 0.976 |
CYP2c9-inh | 0.082 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.368 |
CYP3a4-sub | 0.87 |
CL | 7.58 |
T12 | 0.001 |
hERG | 0.019 |
Ames | 0.02 |
ROA | 0.651 |
SkinSen | 0.008 |
Carcinogencity | 0.03 |
EI | 0.865 |
Respiratory | 0.924 |
NR-Aromatase | 0.862 |
Antiviral | Yes |
Prediction | 0.729046 |