Chemoinformaics analysis of Picrasidine K
Molecular Weight | 313.401 | nRot | 6 |
Heavy Atom Molecular Weight | 290.217 | nRig | 15 |
Exact Molecular Weight | 313.179 | nRing | 3 |
Solubility: LogS | -2.279 | nHRing | 2 |
Solubility: LogP | 3.198 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 50.3002 |
nHD | 2 | BPOL | 28.2298 |
QED | 0.733 |
Synth | 2.688 |
Natural Product Likeliness | 0.491 |
NR-PPAR-gamma | 0.825 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.999 |
HIA | 0.005 |
CACO-2 | -4.93 |
MDCK | 0.0000148 |
BBB | 0.953 |
PPB | 0.799917 |
VDSS | 1.938 |
FU | 0.180045 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.974 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.209 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.19 |
CYP2d6-inh | 0.379 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.747 |
CL | 10.518 |
T12 | 0.559 |
hERG | 0.694 |
Ames | 0.508 |
ROA | 0.943 |
SkinSen | 0.863 |
Carcinogencity | 0.064 |
EI | 0.03 |
Respiratory | 0.979 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.665822 |