Chemoinformaics analysis of HYPOEPISTEPHANINE
Molecular Weight | 592.692 | nRot | 3 |
Heavy Atom Molecular Weight | 556.404 | nRig | 42 |
Exact Molecular Weight | 592.257 | nRing | 8 |
Solubility: LogS | -6.694 | nHRing | 4 |
Solubility: LogP | 5.777 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 91.1366 |
nHD | 1 | BPOL | 47.6455 |
QED | 0.284 |
Synth | 5.632 |
Natural Product Likeliness | 2.088 |
NR-PPAR-gamma | 0.079 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.82 |
HIA | 0.006 |
CACO-2 | -5.759 |
MDCK | 0.0000185 |
BBB | 0.155 |
PPB | 0.937218 |
VDSS | 0.626 |
FU | 0.0262167 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.126 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.644 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.946 |
CL | 8.563 |
T12 | 0.151 |
hERG | 0.946 |
Ames | 0.116 |
ROA | 0.326 |
SkinSen | 0.853 |
Carcinogencity | 0.043 |
EI | 0.005 |
Respiratory | 0.634 |
NR-Aromatase | 0.214 |
Antiviral | Yes |
Prediction | 0.761802 |