Chemoinformaics analysis of Protopine
Molecular Weight | 353.374 | nRot | 0 |
Heavy Atom Molecular Weight | 334.222 | nRig | 29 |
Exact Molecular Weight | 353.126 | nRing | 5 |
Solubility: LogS | -4.683 | nHRing | 3 |
Solubility: LogP | 3.188 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 51.1791 |
nHD | 0 | BPOL | 28.5829 |
QED | 0.726 |
Synth | 3.189 |
Natural Product Likeliness | 0.793 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.004 |
HIA | 0.001 |
CACO-2 | -4.999 |
MDCK | 0.0000305 |
BBB | 0.97 |
PPB | 0.928972 |
VDSS | 2.131 |
FU | 0.0474322 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.258 |
CYP2c19-inh | 0.939 |
CYP2c19-sub | 0.847 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.986 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.964 |
CYP3a4-sub | 0.771 |
CL | 16.684 |
T12 | 0.229 |
hERG | 0.523 |
Ames | 0.25 |
ROA | 0.21 |
SkinSen | 0.181 |
Carcinogencity | 0.875 |
EI | 0.008 |
Respiratory | 0.625 |
NR-Aromatase | 0.06 |
Antiviral | No |
Prediction | 0.701088 |