Chemoinformaics analysis of PEGANETIN
Molecular Weight | 958.869 | nRot | 14 |
Heavy Atom Molecular Weight | 904.437 | nRig | 43 |
Exact Molecular Weight | 958.295 | nRing | 7 |
Solubility: LogS | -1.964 | nHRing | 5 |
Solubility: LogP | -1.318 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 121 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 2 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 42 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 25 | No. of Arom Bond | 17 |
nHA | 25 | APOL | 126.197 |
nHD | 12 | BPOL | 75.0052 |
QED | 0.068 |
Synth | 5.919 |
Natural Product Likeliness | 1.521 |
NR-PPAR-gamma | 0.82 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.997 |
HIA | 1 |
CACO-2 | -6.294 |
MDCK | 0.000430224 |
BBB | 0.37 |
PPB | 0.463672 |
VDSS | 0.26 |
FU | 0.280233 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.001 |
CL | 0.685 |
T12 | 0.079 |
hERG | 0.024 |
Ames | 0.205 |
ROA | 0.027 |
SkinSen | 0.001 |
Carcinogencity | 0.257 |
EI | 0.003 |
Respiratory | 0.002 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.596933 |