Chemoinformaics analysis of protoveratrine A
Molecular Weight | 793.948 | nRot | 8 |
Heavy Atom Molecular Weight | 730.444 | nRig | 36 |
Exact Molecular Weight | 793.425 | nRing | 7 |
Solubility: LogS | -3.441 | nHRing | 3 |
Solubility: LogP | 3.444 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | 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 | 14 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 122.806 |
nHD | 5 | BPOL | 77.064 |
QED | 0.174 |
Synth | 7.691 |
Natural Product Likeliness | 2.517 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.906 |
Pgp-sub | 0.993 |
HIA | 0.7 |
CACO-2 | -5.315 |
MDCK | 0.000211134 |
BBB | 0.11 |
PPB | 0.441711 |
VDSS | 0.761 |
FU | 0.347675 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.229 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.391 |
CYP3a4-sub | 0.345 |
CL | 2.743 |
T12 | 0.03 |
hERG | 0.724 |
Ames | 0.017 |
ROA | 0.634 |
SkinSen | 0.235 |
Carcinogencity | 0.179 |
EI | 0.007 |
Respiratory | 0.983 |
NR-Aromatase | 0.709 |
Antiviral | Yes |
Prediction | 0.844931 |