Chemoinformaics analysis of 1, 3, 4-Oxadiazole
Molecular Weight | 242.687 | nRot | 3 |
Heavy Atom Molecular Weight | 235.631 | nRig | 12 |
Exact Molecular Weight | 241.992 | nRing | 2 |
Solubility: LogS | -2.524 | nHRing | 1 |
Solubility: LogP | 2.104 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 11 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 28.5816 |
nHD | 1 | BPOL | 12.8044 |
QED | 0.841 |
Synth | 2.313 |
Natural Product Likeliness | -1.608 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.845 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.522 |
MDCK | 0.0000142 |
BBB | 0.285 |
PPB | 0.963458 |
VDSS | 1.4 |
FU | 0.0405582 |
CYP1A2-inh | 0.978 |
CYP1A2-sub | 0.709 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.756 |
CYP2c9-sub | 0.382 |
CYP2d6-inh | 0.148 |
CYP2d6-sub | 0.493 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.27 |
CL | 7.288 |
T12 | 0.874 |
hERG | 0.004 |
Ames | 0.627 |
ROA | 0.21 |
SkinSen | 0.136 |
Carcinogencity | 0.946 |
EI | 0.201 |
Respiratory | 0.907 |
NR-Aromatase | 0.314 |
Antiviral | No |
Prediction | 0.902108 |