Chemoinformaics analysis of Glaucolide E
Molecular Weight | 448.468 | nRot | 5 |
Heavy Atom Molecular Weight | 420.244 | nRig | 20 |
Exact Molecular Weight | 448.173 | nRing | 3 |
Solubility: LogS | -2.764 | nHRing | 2 |
Solubility: LogP | 2.806 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 64.2982 |
nHD | 0 | BPOL | 40.2418 |
QED | 0.236 |
Synth | 5.252 |
Natural Product Likeliness | 2.03 |
NR-PPAR-gamma | 0.909 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.014 |
HIA | 0.587 |
CACO-2 | -5.283 |
MDCK | 0.0000585 |
BBB | 0.375 |
PPB | 0.756121 |
VDSS | 1.269 |
FU | 0.199312 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.113 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.699 |
CYP2c9-inh | 0.535 |
CYP2c9-sub | 0.244 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.154 |
CYP3a4-sub | 0.498 |
CL | 3.394 |
T12 | 0.648 |
hERG | 0.001 |
Ames | 0.904 |
ROA | 0.92 |
SkinSen | 0.424 |
Carcinogencity | 0.339 |
EI | 0.024 |
Respiratory | 0.897 |
NR-Aromatase | 0.859 |
Antiviral | Yes |
Prediction | 0.753242 |