Chemoinformaics analysis of Protoberberine
Molecular Weight | 232.306 | nRot | 0 |
Heavy Atom Molecular Weight | 218.194 | nRig | 21 |
Exact Molecular Weight | 232.112 | nRing | 4 |
Solubility: LogS | -5.769 | nHRing | 2 |
Solubility: LogP | 4.568 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 0 | No. of Arom Bond | 17 |
nHA | 0 | APOL | 38.8251 |
nHD | 0 | BPOL | 15.7549 |
QED | 0.523 |
Synth | 2.419 |
Natural Product Likeliness | 0.892 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 1 |
HIA | 0.015 |
CACO-2 | -4.708 |
MDCK | 0.0000269 |
BBB | 0.975 |
PPB | 0.953303 |
VDSS | 2.145 |
FU | 0.0294961 |
CYP1A2-inh | 0.65 |
CYP1A2-sub | 0.879 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.317 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.99 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.235 |
CL | 7.085 |
T12 | 0.212 |
hERG | 0.179 |
Ames | 0.726 |
ROA | 0.302 |
SkinSen | 0.751 |
Carcinogencity | 0.663 |
EI | 0.729 |
Respiratory | 0.113 |
NR-Aromatase | 0.884 |
Antiviral | Yes |
Prediction | 0.685153 |