Chemoinformaics analysis of 7-(FURAN-3-YL)-1,8,12,16,16-PENTAMETHYL-3,6-DIOXAPENTACYCLO[9.8.0.02,4.02,8.012,17]NONADEC-13-ENE-5,15,19-TRIONE
Molecular Weight | 438.52 | nRot | 1 |
Heavy Atom Molecular Weight | 408.28 | nRig | 5 |
Exact Molecular Weight | 438.204 | nRing | 6 |
Solubility: LogS | -0.884 | nHRing | 3 |
Solubility: LogP | -2.699 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 68.2358 |
nHD | 0 | BPOL | 37.9082 |
QED | 0.465 |
Synth | 2.736 |
Natural Product Likeliness | 1.288 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.14 |
CACO-2 | -5.812 |
MDCK | 0.0000866 |
BBB | 0.488 |
PPB | 0.116987 |
VDSS | 0.677 |
FU | 0.956911 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.424 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.02 |
CL | 5.356 |
T12 | 0.646 |
hERG | 0.013 |
Ames | 0.021 |
ROA | 0.042 |
SkinSen | 0.305 |
Carcinogencity | 0.193 |
EI | 0.348 |
Respiratory | 0.268 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.906218 |