Chemoinformaics analysis of PHYSALIN M
Molecular Weight | 512.555 | nRot | 0 |
Heavy Atom Molecular Weight | 480.299 | nRig | 37 |
Exact Molecular Weight | 512.205 | nRing | 7 |
Solubility: LogS | -4.664 | nHRing | 4 |
Solubility: LogP | 2.332 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 75.3154 |
nHD | 2 | BPOL | 40.7826 |
QED | 0.463 |
Synth | 7.128 |
Natural Product Likeliness | 3.653 |
NR-PPAR-gamma | 0.783 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.012 |
HIA | 0.397 |
CACO-2 | -5.19 |
MDCK | 0.0000178 |
BBB | 0.976 |
PPB | 0.697879 |
VDSS | 1.183 |
FU | 0.294611 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.813 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.589 |
CYP3a4-sub | 0.935 |
CL | 6.685 |
T12 | 0.06 |
hERG | 0.036 |
Ames | 0.022 |
ROA | 0.997 |
SkinSen | 0.018 |
Carcinogencity | 0.939 |
EI | 0.007 |
Respiratory | 0.955 |
NR-Aromatase | 0.943 |
Antiviral | Yes |
Prediction | 0.817271 |