Chemoinformaics analysis of GLOCHIDIOL
Molecular Weight | 442.728 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 26 |
Exact Molecular Weight | 442.381 | nRing | 5 |
Solubility: LogS | -5.667 | nHRing | 0 |
Solubility: LogP | 6.147 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 85.0436 |
nHD | 2 | BPOL | 50.1604 |
QED | 0.429 |
Synth | 4.936 |
Natural Product Likeliness | 3.078 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.268 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.983 |
MDCK | 0.0000268 |
BBB | 0.083 |
PPB | 0.933069 |
VDSS | 1.17 |
FU | 0.0212347 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.343 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.183 |
CYP2c9-sub | 0.453 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.542 |
CL | 5.176 |
T12 | 0.154 |
hERG | 0.135 |
Ames | 0.004 |
ROA | 0.179 |
SkinSen | 0.552 |
Carcinogencity | 0.006 |
EI | 0.918 |
Respiratory | 0.567 |
NR-Aromatase | 0.113 |
Antiviral | No |
Prediction | 0.873992 |