Chemoinformaics analysis of 16-O-acetylisoiridogermanal
Molecular Weight | 516.763 | nRot | 14 |
Heavy Atom Molecular Weight | 464.347 | nRig | 12 |
Exact Molecular Weight | 516.381 | nRing | 1 |
Solubility: LogS | -4.49 | nHRing | 0 |
Solubility: LogP | 5.932 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 92.1232 |
nHD | 2 | BPOL | 55.6388 |
QED | 0.084 |
Synth | 4.857 |
Natural Product Likeliness | 3.083 |
NR-PPAR-gamma | 0.102 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.991 |
Pgp-sub | 0.986 |
HIA | 0.343 |
CACO-2 | -4.8 |
MDCK | 0.000029 |
BBB | 0.289 |
PPB | 0.97145 |
VDSS | 1.2 |
FU | 0.0438695 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.232 |
CYP2c19-sub | 0.773 |
CYP2c9-inh | 0.401 |
CYP2c9-sub | 0.207 |
CYP2d6-inh | 0.683 |
CYP2d6-sub | 0.018 |
CYP3a4-inh | 0.85 |
CYP3a4-sub | 0.421 |
CL | 5.075 |
T12 | 0.123 |
hERG | 0.024 |
Ames | 0.006 |
ROA | 0.004 |
SkinSen | 0.919 |
Carcinogencity | 0.048 |
EI | 0.045 |
Respiratory | 0.964 |
NR-Aromatase | 0.823 |
Antiviral | Yes |
Prediction | 0.804754 |