Chemoinformaics analysis of Oxomatairesinol
Molecular Weight | 372.373 | nRot | 6 |
Heavy Atom Molecular Weight | 352.213 | nRig | 17 |
Exact Molecular Weight | 372.121 | nRing | 3 |
Solubility: LogS | -3.413 | nHRing | 1 |
Solubility: LogP | 2.294 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 52.3499 |
nHD | 2 | BPOL | 27.0081 |
QED | 0.526 |
Synth | 3.139 |
Natural Product Likeliness | 0.55 |
NR-PPAR-gamma | 0.919 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.921 |
HIA | 0.023 |
CACO-2 | -5.559 |
MDCK | 0.0000044 |
BBB | 0.014 |
PPB | 0.969591 |
VDSS | 0.458 |
FU | 0.0243659 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.678 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.677 |
CYP2c9-sub | 0.842 |
CYP2d6-inh | 0.338 |
CYP2d6-sub | 0.646 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.793 |
CL | 12.285 |
T12 | 0.917 |
hERG | 0.011 |
Ames | 0.016 |
ROA | 0.606 |
SkinSen | 0.561 |
Carcinogencity | 0.34 |
EI | 0.238 |
Respiratory | 0.419 |
NR-Aromatase | 0.47 |
Antiviral | Yes |
Prediction | 0.663541 |