Chemoinformaics analysis of PHYSALIN K
Molecular Weight | 558.536 | nRot | 0 |
Heavy Atom Molecular Weight | 528.296 | nRig | 43 |
Exact Molecular Weight | 558.174 | nRing | 10 |
Solubility: LogS | -3.67 | nHRing | 7 |
Solubility: LogP | 1.509 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 28 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 76.3878 |
nHD | 2 | BPOL | 42.2482 |
QED | 0.226 |
Synth | 6.98 |
Natural Product Likeliness | 3.598 |
NR-PPAR-gamma | 0.978 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.988 |
Pgp-sub | 0.338 |
HIA | 0.455 |
CACO-2 | -5.345 |
MDCK | 0.0000359 |
BBB | 0.733 |
PPB | 0.387159 |
VDSS | 0.944 |
FU | 0.508914 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.983 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.781 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.404 |
CYP3a4-sub | 0.92 |
CL | 5.585 |
T12 | 0.016 |
hERG | 0.023 |
Ames | 0.103 |
ROA | 1 |
SkinSen | 0.02 |
Carcinogencity | 0.955 |
EI | 0.008 |
Respiratory | 0.948 |
NR-Aromatase | 0.949 |
Antiviral | Yes |
Prediction | 0.804237 |