Chemoinformaics analysis of oleoresin
Molecular Weight | 224.432 | nRot | 5 |
Heavy Atom Molecular Weight | 192.176 | nRig | 2 |
Exact Molecular Weight | 224.25 | nRing | 0 |
Solubility: LogS | -1.204 | nHRing | 0 |
Solubility: LogP | -2.749 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 48.0574 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.263 |
Synth | 2.545 |
Natural Product Likeliness | 0.529 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.731 |
HIA | 0.014 |
CACO-2 | -6.44 |
MDCK | 0.00213455 |
BBB | 0.759 |
PPB | 0.0742876 |
VDSS | 0.409 |
FU | 0.838833 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.049 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.254 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.248 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.009 |
CL | 3.454 |
T12 | 0.734 |
hERG | 0.053 |
Ames | 0.055 |
ROA | 0.065 |
SkinSen | 0.417 |
Carcinogencity | 0.06 |
EI | 0.046 |
Respiratory | 0.408 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.737492 |