Chemoinformaics analysis of PHYSALOLACTONE C
Molecular Weight | 521.05 | nRot | 2 |
Heavy Atom Molecular Weight | 483.754 | nRig | 29 |
Exact Molecular Weight | 520.223 | nRing | 5 |
Solubility: LogS | -4.646 | nHRing | 1 |
Solubility: LogP | 3.125 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 79.2253 |
nHD | 4 | BPOL | 41.1007 |
QED | 0.29 |
Synth | 5.613 |
Natural Product Likeliness | 2.898 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.254 |
Pgp-sub | 0.196 |
HIA | 0.043 |
CACO-2 | -4.921 |
MDCK | 0.0000191 |
BBB | 1 |
PPB | 0.826907 |
VDSS | 1.151 |
FU | 0.13044 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.675 |
CYP2c19-inh | 0.143 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.164 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.793 |
CYP3a4-sub | 0.93 |
CL | 4.918 |
T12 | 0.15 |
hERG | 0.007 |
Ames | 0.032 |
ROA | 0.969 |
SkinSen | 0.005 |
Carcinogencity | 0.876 |
EI | 0.009 |
Respiratory | 0.765 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.76278 |