Chemoinformaics analysis of Picrasin G
Molecular Weight | 392.448 | nRot | 1 |
Heavy Atom Molecular Weight | 364.224 | nRig | 23 |
Exact Molecular Weight | 392.184 | nRing | 4 |
Solubility: LogS | -3.455 | nHRing | 1 |
Solubility: LogP | 1.681 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 59.3542 |
nHD | 2 | BPOL | 34.1658 |
QED | 0.644 |
Synth | 5.265 |
Natural Product Likeliness | 2.918 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.944 |
Pgp-sub | 0.996 |
HIA | 0.006 |
CACO-2 | -5.234 |
MDCK | 0.0000784 |
BBB | 0.893 |
PPB | 0.39624 |
VDSS | 0.448 |
FU | 0.420259 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.831 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.764 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.329 |
CYP3a4-sub | 0.469 |
CL | 4.4 |
T12 | 0.138 |
hERG | 0.013 |
Ames | 0.029 |
ROA | 0.505 |
SkinSen | 0.186 |
Carcinogencity | 0.174 |
EI | 0.012 |
Respiratory | 0.973 |
NR-Aromatase | 0.699 |
Antiviral | Yes |
Prediction | 0.520646 |