Chemoinformaics analysis of Picrasidine C
Molecular Weight | 494.551 | nRot | 8 |
Heavy Atom Molecular Weight | 468.343 | nRig | 31 |
Exact Molecular Weight | 494.195 | nRing | 6 |
Solubility: LogS | -5.792 | nHRing | 4 |
Solubility: LogP | 4.312 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 4 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 26 |
No. of Oxygen atom | 4 | No. of Arom Bond | 30 |
nHA | 6 | APOL | 73.3746 |
nHD | 2 | BPOL | 35.5794 |
QED | 0.267 |
Synth | 3.523 |
Natural Product Likeliness | 0.775 |
NR-PPAR-gamma | 0.916 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0.316 |
HIA | 0.013 |
CACO-2 | -5.294 |
MDCK | 0.00000829 |
BBB | 0.067 |
PPB | 0.949678 |
VDSS | 0.708 |
FU | 0.0443217 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.985 |
CYP2c19-inh | 0.824 |
CYP2c19-sub | 0.483 |
CYP2c9-inh | 0.925 |
CYP2c9-sub | 0.79 |
CYP2d6-inh | 0.81 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.85 |
CYP3a4-sub | 0.911 |
CL | 3.69 |
T12 | 0.187 |
hERG | 0.326 |
Ames | 0.855 |
ROA | 0.971 |
SkinSen | 0.61 |
Carcinogencity | 0.431 |
EI | 0.024 |
Respiratory | 0.989 |
NR-Aromatase | 0.955 |
Antiviral | No |
Prediction | 0.677364 |