Chemoinformaics analysis of Oleonuezhenide
Molecular Weight | 1073.01 | nRot | 19 |
Heavy Atom Molecular Weight | 1008.5 | nRig | 42 |
Exact Molecular Weight | 1072.36 | nRing | 6 |
Solubility: LogS | -2.495 | nHRing | 5 |
Solubility: LogP | 0.045 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 139 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 75 | No. of Aromatic Carbocycles | 1 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 27 | No. of Arom Bond | 6 |
nHA | 27 | APOL | 144.489 |
nHD | 11 | BPOL | 88.5092 |
QED | 0.036 |
Synth | 6.632 |
Natural Product Likeliness | 1.29 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0.999 |
HIA | 1 |
CACO-2 | -6.465 |
MDCK | 0.00064971 |
BBB | 0.254 |
PPB | 0.563864 |
VDSS | 0.409 |
FU | 0.135297 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.034 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.007 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.136 |
CL | 0.848 |
T12 | 0.777 |
hERG | 0.061 |
Ames | 0.625 |
ROA | 0.078 |
SkinSen | 0.07 |
Carcinogencity | 0.579 |
EI | 0.005 |
Respiratory | 0.578 |
NR-Aromatase | 0.212 |
Antiviral | Yes |
Prediction | 0.65673 |