Chemoinformaics analysis of PUNICACORTEIN-C
Molecular Weight | 1084.72 | nRot | 1 |
Heavy Atom Molecular Weight | 1056.5 | nRig | 70 |
Exact Molecular Weight | 1084.07 | nRing | 12 |
Solubility: LogS | -7.227 | nHRing | 6 |
Solubility: LogP | 0.687 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 78 | No. of Aromatic Carbocycles | 6 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 10 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 48 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 40 |
No. of Oxygen atom | 30 | No. of Arom Bond | 43 |
nHA | 30 | APOL | 122.89 |
nHD | 18 | BPOL | 43.7138 |
QED | 0.026 |
Synth | 5.775 |
Natural Product Likeliness | 1.118 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.042 |
Pgp-sub | 0.044 |
HIA | 1 |
CACO-2 | -6.816 |
MDCK | 0.00000219 |
BBB | 0 |
PPB | 0.738121 |
VDSS | 0.315 |
FU | 1.02614 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.017 |
CYP2c9-inh | 0.166 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | -0.583 |
T12 | 0.822 |
hERG | 0.001 |
Ames | 0.043 |
ROA | 0 |
SkinSen | 0.916 |
Carcinogencity | 0.001 |
EI | 0.889 |
Respiratory | 0 |
NR-Aromatase | 0.276 |
Antiviral | Yes |
Prediction | 0.698614 |