Chemoinformaics analysis of [8-[2-(3-METHYLBUTANOYLOXY)PROPAN-2-YL]-2-OXO-8,9-DIHYDROFURO[2,3-H]CHROMEN-9-YL] (Z)-2-METHYLBUT-2-ENOATE
Molecular Weight | 428.481 | nRot | 6 |
Heavy Atom Molecular Weight | 400.257 | nRig | 29 |
Exact Molecular Weight | 428.184 | nRing | 3 |
Solubility: LogS | -5.448 | nHRing | 2 |
Solubility: LogP | 6.684 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 64.3642 |
nHD | 0 | BPOL | 37.6378 |
QED | 0.426 |
Synth | 6.976 |
Natural Product Likeliness | 2.326 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.5 |
Pgp-sub | 0 |
HIA | 0.491 |
CACO-2 | -5.059 |
MDCK | 0.0000172 |
BBB | 0.983 |
PPB | 0.963956 |
VDSS | 1.971 |
FU | 0.034818 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.303 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.9 |
CYP3a4-sub | 0.938 |
CL | 17.273 |
T12 | 0.007 |
hERG | 0.002 |
Ames | 0.473 |
ROA | 0.994 |
SkinSen | 0.011 |
Carcinogencity | 0.834 |
EI | 0.104 |
Respiratory | 0.973 |
NR-Aromatase | 0.956 |
Antiviral | Yes |
Prediction | 0.763564 |