Chemoinformaics analysis of Pandamarilactone 31
Molecular Weight | 331.412 | nRot | 5 |
Heavy Atom Molecular Weight | 306.212 | nRig | 17 |
Exact Molecular Weight | 331.178 | nRing | 3 |
Solubility: LogS | -1.617 | nHRing | 2 |
Solubility: LogP | 2.376 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 52.7078 |
nHD | 0 | BPOL | 31.9982 |
QED | 0.897 |
Synth | 4.491 |
Natural Product Likeliness | 0.781 |
NR-PPAR-gamma | 0.832 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.215 |
Pgp-sub | 0.013 |
HIA | 0.097 |
CACO-2 | -4.762 |
MDCK | 0.0000244 |
BBB | 0.292 |
PPB | 0.931545 |
VDSS | 1.908 |
FU | 0.0578415 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.851 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.731 |
CYP2c9-inh | 0.186 |
CYP2c9-sub | 0.785 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.708 |
CYP3a4-inh | 0.406 |
CYP3a4-sub | 0.922 |
CL | 14.704 |
T12 | 0.881 |
hERG | 0.015 |
Ames | 0.008 |
ROA | 0.612 |
SkinSen | 0.088 |
Carcinogencity | 0.946 |
EI | 0.016 |
Respiratory | 0.875 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.853705 |