Chemoinformaics analysis of PANAXYNE-EPOXIDE
Molecular Weight | 202.297 | nRot | 7 |
Heavy Atom Molecular Weight | 184.153 | nRig | 6 |
Exact Molecular Weight | 202.136 | nRing | 1 |
Solubility: LogS | -4.47 | nHRing | 1 |
Solubility: LogP | 4.352 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 36.1843 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.268 |
Synth | 4.03 |
Natural Product Likeliness | 2.63 |
NR-PPAR-gamma | 0.372 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.114 |
MDCK | 0.0000474 |
BBB | 0.037 |
PPB | 0.964404 |
VDSS | 1.941 |
FU | 0.0110003 |
CYP1A2-inh | 0.439 |
CYP1A2-sub | 0.792 |
CYP2c19-inh | 0.896 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.799 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.852 |
CYP3a4-inh | 0.818 |
CYP3a4-sub | 0.186 |
CL | 8.921 |
T12 | 0.124 |
hERG | 0.008 |
Ames | 0.313 |
ROA | 0.075 |
SkinSen | 0.958 |
Carcinogencity | 0.827 |
EI | 0.993 |
Respiratory | 0.922 |
NR-Aromatase | 0.776 |
Antiviral | Yes |
Prediction | 0.56842 |