Chemoinformaics analysis of (+)-pisatin
Molecular Weight | 314.293 | nRot | 1 |
Heavy Atom Molecular Weight | 300.181 | nRig | 24 |
Exact Molecular Weight | 314.079 | nRing | 5 |
Solubility: LogS | -4.755 | nHRing | 3 |
Solubility: LogP | 2.728 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
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 | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 42.5371 |
nHD | 1 | BPOL | 22.7249 |
QED | 0.87 |
Synth | 3.502 |
Natural Product Likeliness | 1.759 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.177 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.98 |
MDCK | 0.0000414 |
BBB | 0.157 |
PPB | 0.967196 |
VDSS | 0.895 |
FU | 0.0344796 |
CYP1A2-inh | 0.941 |
CYP1A2-sub | 0.851 |
CYP2c19-inh | 0.942 |
CYP2c19-sub | 0.8 |
CYP2c9-inh | 0.69 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.947 |
CYP2d6-sub | 0.935 |
CYP3a4-inh | 0.941 |
CYP3a4-sub | 0.772 |
CL | 10.517 |
T12 | 0.106 |
hERG | 0.037 |
Ames | 0.911 |
ROA | 0.273 |
SkinSen | 0.372 |
Carcinogencity | 0.94 |
EI | 0.493 |
Respiratory | 0.847 |
NR-Aromatase | 0.576 |
Antiviral | Yes |
Prediction | 0.829521 |