Chemoinformaics analysis of Hyperenone B
Molecular Weight | 256.301 | nRot | 3 |
Heavy Atom Molecular Weight | 240.173 | nRig | 14 |
Exact Molecular Weight | 256.11 | nRing | 2 |
Solubility: LogS | -4.096 | nHRing | 1 |
Solubility: LogP | 3.97 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 39.7947 |
nHD | 1 | BPOL | 18.6553 |
QED | 0.855 |
Synth | 2.631 |
Natural Product Likeliness | 1.253 |
NR-PPAR-gamma | 0.85 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.934 |
Pgp-sub | 0.014 |
HIA | 0.005 |
CACO-2 | -4.671 |
MDCK | 0.0000253 |
BBB | 0.035 |
PPB | 0.979477 |
VDSS | 0.459 |
FU | 0.0199168 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.486 |
CYP2c19-inh | 0.914 |
CYP2c19-sub | 0.124 |
CYP2c9-inh | 0.821 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.676 |
CYP2d6-sub | 0.713 |
CYP3a4-inh | 0.605 |
CYP3a4-sub | 0.239 |
CL | 1.322 |
T12 | 0.128 |
hERG | 0.014 |
Ames | 0.021 |
ROA | 0.354 |
SkinSen | 0.507 |
Carcinogencity | 0.151 |
EI | 0.883 |
Respiratory | 0.744 |
NR-Aromatase | 0.848 |
Antiviral | No |
Prediction | 0.631226 |