Chemoinformaics analysis of Ferruol A
Molecular Weight | 386.488 | nRot | 7 |
Heavy Atom Molecular Weight | 356.248 | nRig | 14 |
Exact Molecular Weight | 386.209 | nRing | 2 |
Solubility: LogS | -4.255 | nHRing | 1 |
Solubility: LogP | 6.007 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 62.4238 |
nHD | 2 | BPOL | 33.5682 |
QED | 0.375 |
Synth | 3.822 |
Natural Product Likeliness | 1.883 |
NR-PPAR-gamma | 0.909 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.434 |
Pgp-sub | 0.081 |
HIA | 0.055 |
CACO-2 | -4.745 |
MDCK | 0.000015 |
BBB | 0.013 |
PPB | 0.975363 |
VDSS | 1.173 |
FU | 0.0457027 |
CYP1A2-inh | 0.688 |
CYP1A2-sub | 0.896 |
CYP2c19-inh | 0.748 |
CYP2c19-sub | 0.21 |
CYP2c9-inh | 0.887 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.446 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.236 |
CYP3a4-sub | 0.229 |
CL | 9.455 |
T12 | 0.118 |
hERG | 0.006 |
Ames | 0.053 |
ROA | 0.679 |
SkinSen | 0.493 |
Carcinogencity | 0.2 |
EI | 0.151 |
Respiratory | 0.742 |
NR-Aromatase | 0.79 |
Antiviral | Yes |
Prediction | 0.664954 |