Chemoinformaics analysis of Picrasidine A
Molecular Weight | 450.498 | nRot | 6 |
Heavy Atom Molecular Weight | 428.322 | nRig | 31 |
Exact Molecular Weight | 450.169 | nRing | 6 |
Solubility: LogS | -6.146 | nHRing | 4 |
Solubility: LogP | 4.714 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 4 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 26 |
No. of Oxygen atom | 3 | No. of Arom Bond | 30 |
nHA | 5 | APOL | 66.5654 |
nHD | 2 | BPOL | 29.8306 |
QED | 0.323 |
Synth | 2.87 |
Natural Product Likeliness | 0.588 |
NR-PPAR-gamma | 0.931 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.93 |
Pgp-sub | 0.281 |
HIA | 0.01 |
CACO-2 | -5.295 |
MDCK | 0.00000929 |
BBB | 0.078 |
PPB | 0.948333 |
VDSS | 0.919 |
FU | 0.0387476 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.958 |
CYP2c19-sub | 0.179 |
CYP2c9-inh | 0.958 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.878 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.855 |
CYP3a4-sub | 0.673 |
CL | 3.897 |
T12 | 0.259 |
hERG | 0.329 |
Ames | 0.724 |
ROA | 0.988 |
SkinSen | 0.569 |
Carcinogencity | 0.505 |
EI | 0.055 |
Respiratory | 0.992 |
NR-Aromatase | 0.938 |
Antiviral | No |
Prediction | 0.561612 |