Chemoinformaics analysis of DIACETYLOXYMERCURY
Molecular Weight | 318.678 | nRot | 2 |
Heavy Atom Molecular Weight | 312.63 | nRig | 25 |
Exact Molecular Weight | 319.997 | nRing | 0 |
Solubility: LogS | -2.738 | nHRing | 0 |
Solubility: LogP | 7.017 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 18.9088 |
nHD | 0 | BPOL | 17.9272 |
QED | 0.161 |
Synth | 4.295 |
Natural Product Likeliness | 1.869 |
NR-PPAR-gamma | 0.451 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.787 |
Pgp-sub | 0.862 |
HIA | 0.027 |
CACO-2 | -4.889 |
MDCK | 0.0000177 |
BBB | 0.021 |
PPB | 0.995 |
VDSS | 0.802 |
FU | 0.00562515 |
CYP1A2-inh | 0.114 |
CYP1A2-sub | 0.54 |
CYP2c19-inh | 0.363 |
CYP2c19-sub | 0.191 |
CYP2c9-inh | 0.91 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.12 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.567 |
CYP3a4-sub | 0.578 |
CL | 10.511 |
T12 | 0.081 |
hERG | 0.009 |
Ames | 0.011 |
ROA | 0.999 |
SkinSen | 0.172 |
Carcinogencity | 0.221 |
EI | 0.152 |
Respiratory | 0.494 |
NR-Aromatase | 0.573 |
Antiviral | No |
Prediction | 0.955667 |