Chemoinformaics analysis of protoveratrine B
Molecular Weight | 809.947 | nRot | 8 |
Heavy Atom Molecular Weight | 746.443 | nRig | 36 |
Exact Molecular Weight | 809.42 | nRing | 7 |
Solubility: LogS | -3.22 | nHRing | 3 |
Solubility: LogP | 2.699 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 63 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 41 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 123.608 |
nHD | 6 | BPOL | 77.064 |
QED | 0.145 |
Synth | 7.788 |
Natural Product Likeliness | 2.51 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.546 |
Pgp-sub | 0.997 |
HIA | 0.904 |
CACO-2 | -5.339 |
MDCK | 0.000228259 |
BBB | 0.066 |
PPB | 0.448009 |
VDSS | 0.769 |
FU | 0.340446 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.217 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.249 |
CYP3a4-sub | 0.281 |
CL | 1.763 |
T12 | 0.089 |
hERG | 0.564 |
Ames | 0.025 |
ROA | 0.533 |
SkinSen | 0.226 |
Carcinogencity | 0.067 |
EI | 0.008 |
Respiratory | 0.979 |
NR-Aromatase | 0.423 |
Antiviral | Yes |
Prediction | 0.844931 |