Chemoinformaics analysis of 3?-methoxypongapin
Molecular Weight | 366.325 | nRot | 3 |
Heavy Atom Molecular Weight | 352.213 | nRig | 26 |
Exact Molecular Weight | 366.074 | nRing | 5 |
Solubility: LogS | -5.418 | nHRing | 3 |
Solubility: LogP | 3.834 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 7 | No. of Arom Bond | 21 |
nHA | 7 | APOL | 48.3491 |
nHD | 0 | BPOL | 25.3289 |
QED | 0.543 |
Synth | 2.699 |
Natural Product Likeliness | 1.106 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.713 |
MDCK | 0.0000562 |
BBB | 0.021 |
PPB | 0.822817 |
VDSS | 0.549 |
FU | 0.135624 |
CYP1A2-inh | 0.907 |
CYP1A2-sub | 0.796 |
CYP2c19-inh | 0.961 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.855 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.659 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.921 |
CYP3a4-sub | 0.175 |
CL | 8.838 |
T12 | 0.256 |
hERG | 0.017 |
Ames | 0.261 |
ROA | 0.144 |
SkinSen | 0.11 |
Carcinogencity | 0.907 |
EI | 0.212 |
Respiratory | 0.797 |
NR-Aromatase | 0.745 |
Antiviral | Yes |
Prediction | 0.701007 |