Chemoinformaics analysis of Papain
Molecular Weight | 451.484 | nRot | 13 |
Heavy Atom Molecular Weight | 422.252 | nRig | 11 |
Exact Molecular Weight | 451.218 | nRing | 1 |
Solubility: LogS | -2.17 | nHRing | 0 |
Solubility: LogP | -2.842 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 4 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 7 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 63.579 |
nHD | 8 | BPOL | 33.705 |
QED | 0.086 |
Synth | 3.151 |
Natural Product Likeliness | 0.124 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.065 |
HIA | 0.912 |
CACO-2 | -7.129 |
MDCK | 0.0000371 |
BBB | 0.087 |
PPB | 0.131884 |
VDSS | 0.405 |
FU | 0.735193 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.033 |
CYP2c9-inh | 0.172 |
CYP2c9-sub | 0.153 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.004 |
CL | 1.579 |
T12 | 0.82 |
hERG | 0.067 |
Ames | 0.013 |
ROA | 0.073 |
SkinSen | 0.186 |
Carcinogencity | 0.03 |
EI | 0.015 |
Respiratory | 0.06 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.525751 |