Chemoinformaics analysis of Physalien
Molecular Weight | 1045.72 | nRot | 40 |
Heavy Atom Molecular Weight | 928.788 | nRig | 7 |
Exact Molecular Weight | 1044.89 | nRing | 2 |
Solubility: LogS | -2.598 | nHRing | 0 |
Solubility: LogP | 2.485 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 192 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 116 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 72 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 200.796 |
nHD | 0 | BPOL | 121.58 |
QED | 0.561 |
Synth | 3.634 |
Natural Product Likeliness | 1.429 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.078 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.506 |
MDCK | 0.0000345 |
BBB | 0.264 |
PPB | 0.893082 |
VDSS | 2.009 |
FU | 0.090715 |
CYP1A2-inh | 0.103 |
CYP1A2-sub | 0.768 |
CYP2c19-inh | 0.115 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.069 |
CYP2c9-sub | 0.129 |
CYP2d6-inh | 0.283 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.09 |
CYP3a4-sub | 0.493 |
CL | 6.925 |
T12 | 0.844 |
hERG | 0.013 |
Ames | 0.027 |
ROA | 0.891 |
SkinSen | 0.929 |
Carcinogencity | 0.877 |
EI | 0.95 |
Respiratory | 0.975 |
NR-Aromatase | 0.379 |
Antiviral | Yes |
Prediction | 0.772284 |