Chemoinformaics analysis of Futronolide
Molecular Weight | 250.338 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 15 |
Exact Molecular Weight | 250.157 | nRing | 3 |
Solubility: LogS | -3.295 | nHRing | 1 |
Solubility: LogP | 3.291 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 42.1254 |
nHD | 1 | BPOL | 24.6746 |
QED | 0.741 |
Synth | 4.224 |
Natural Product Likeliness | 2.589 |
NR-PPAR-gamma | 0.188 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.24 |
HIA | 0.007 |
CACO-2 | -4.618 |
MDCK | 0.0000221 |
BBB | 0.387 |
PPB | 0.902949 |
VDSS | 2.295 |
FU | 0.205465 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.506 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.667 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.854 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.567 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.235 |
CL | 15.533 |
T12 | 0.43 |
hERG | 0.011 |
Ames | 0.015 |
ROA | 0.935 |
SkinSen | 0.429 |
Carcinogencity | 0.932 |
EI | 0.224 |
Respiratory | 0.965 |
NR-Aromatase | 0.645 |
Antiviral | Yes |
Prediction | 0.867303 |