Chemoinformaics analysis of PUNICAFOLIN
Molecular Weight | 938.665 | nRot | 6 |
Heavy Atom Molecular Weight | 908.425 | nRig | 49 |
Exact Molecular Weight | 938.103 | nRing | 7 |
Solubility: LogS | -2.608 | nHRing | 2 |
Solubility: LogP | 2.015 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 5 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 26 | No. of Arom Bond | 30 |
nHA | 26 | APOL | 109.326 |
nHD | 15 | BPOL | 44.8522 |
QED | 0.065 |
Synth | 6.285 |
Natural Product Likeliness | 0.956 |
NR-PPAR-gamma | 0.269 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.482 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.216 |
MDCK | 0.00000672 |
BBB | 0 |
PPB | 0.873524 |
VDSS | 0.28 |
FU | 0.432004 |
CYP1A2-inh | 0.11 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.013 |
CYP2c9-inh | 0.269 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.002 |
CL | 12.067 |
T12 | 0.976 |
hERG | 0.03 |
Ames | 0.059 |
ROA | 0 |
SkinSen | 0.965 |
Carcinogencity | 0.008 |
EI | 0.953 |
Respiratory | 0 |
NR-Aromatase | 0.319 |
Antiviral | Yes |
Prediction | 0.677026 |