Chemoinformaics analysis of Piscidanone
Molecular Weight | 382.368 | nRot | 2 |
Heavy Atom Molecular Weight | 364.224 | nRig | 23 |
Exact Molecular Weight | 382.105 | nRing | 4 |
Solubility: LogS | -3.942 | nHRing | 2 |
Solubility: LogP | 3.917 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 52.6863 |
nHD | 3 | BPOL | 24.1337 |
QED | 0.619 |
Synth | 3.098 |
Natural Product Likeliness | 2.358 |
NR-PPAR-gamma | 0.98 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.004 |
HIA | 0.055 |
CACO-2 | -4.87 |
MDCK | 0.0000164 |
BBB | 0.005 |
PPB | 0.980766 |
VDSS | 0.478 |
FU | 0.0409935 |
CYP1A2-inh | 0.77 |
CYP1A2-sub | 0.739 |
CYP2c19-inh | 0.327 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.836 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.821 |
CYP2d6-sub | 0.44 |
CYP3a4-inh | 0.57 |
CYP3a4-sub | 0.134 |
CL | 2.936 |
T12 | 0.762 |
hERG | 0.035 |
Ames | 0.077 |
ROA | 0.51 |
SkinSen | 0.791 |
Carcinogencity | 0.364 |
EI | 0.364 |
Respiratory | 0.318 |
NR-Aromatase | 0.902 |
Antiviral | Yes |
Prediction | 0.696836 |