Chemoinformaics analysis of Plaunol E
Molecular Weight | 416.426 | nRot | 4 |
Heavy Atom Molecular Weight | 392.234 | nRig | 27 |
Exact Molecular Weight | 416.147 | nRing | 5 |
Solubility: LogS | -3.258 | nHRing | 3 |
Solubility: LogP | 0.983 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 59.159 |
nHD | 2 | BPOL | 32.757 |
QED | 0.586 |
Synth | 6.509 |
Natural Product Likeliness | 2.921 |
NR-PPAR-gamma | 0.773 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.014 |
HIA | 0.024 |
CACO-2 | -5.053 |
MDCK | 0.0000163 |
BBB | 0.76 |
PPB | 0.491435 |
VDSS | 0.984 |
FU | 0.587648 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.233 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.207 |
CYP3a4-sub | 0.292 |
CL | 4.626 |
T12 | 0.191 |
hERG | 0.007 |
Ames | 0.106 |
ROA | 0.973 |
SkinSen | 0.03 |
Carcinogencity | 0.928 |
EI | 0.019 |
Respiratory | 0.981 |
NR-Aromatase | 0.067 |
Antiviral | Yes |
Prediction | 0.687848 |