Chemoinformaics analysis of PSEUDORESERPINE
Molecular Weight | 594.661 | nRot | 7 |
Heavy Atom Molecular Weight | 556.357 | nRig | 33 |
Exact Molecular Weight | 594.258 | nRing | 6 |
Solubility: LogS | -5.008 | nHRing | 3 |
Solubility: LogP | 3.498 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 9 | No. of Arom Bond | 16 |
nHA | 10 | APOL | 88.1961 |
nHD | 2 | BPOL | 52.5539 |
QED | 0.391 |
Synth | 4.34 |
Natural Product Likeliness | 1.034 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.023 |
HIA | 0.058 |
CACO-2 | -5.255 |
MDCK | 0.000044 |
BBB | 0.877 |
PPB | 0.882547 |
VDSS | 0.882 |
FU | 0.119269 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.895 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.784 |
CYP2d6-inh | 0.707 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.583 |
CYP3a4-sub | 0.896 |
CL | 7.22 |
T12 | 0.568 |
hERG | 0.738 |
Ames | 0.016 |
ROA | 0.674 |
SkinSen | 0.031 |
Carcinogencity | 0.046 |
EI | 0.007 |
Respiratory | 0.957 |
NR-Aromatase | 0.053 |
Antiviral | Yes |
Prediction | 0.898207 |