Chemoinformaics analysis of Limonin
Molecular Weight | 470.518 | nRot | 1 |
Heavy Atom Molecular Weight | 440.278 | nRig | 35 |
Exact Molecular Weight | 470.194 | nRing | 7 |
Solubility: LogS | -4.694 | nHRing | 5 |
Solubility: LogP | 2.67 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 26 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 69.8398 |
nHD | 0 | BPOL | 41.3802 |
QED | 0.455 |
Synth | 6.074 |
Natural Product Likeliness | 3.432 |
NR-PPAR-gamma | 0.889 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -5.306 |
MDCK | 0.0000369 |
BBB | 0.988 |
PPB | 0.795984 |
VDSS | 1.556 |
FU | 0.298301 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.456 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.777 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.174 |
CYP3a4-inh | 0.528 |
CYP3a4-sub | 0.616 |
CL | 15.141 |
T12 | 0.075 |
hERG | 0.003 |
Ames | 0.056 |
ROA | 0.99 |
SkinSen | 0.026 |
Carcinogencity | 0.739 |
EI | 0.742 |
Respiratory | 0.981 |
NR-Aromatase | 0.794 |
Antiviral | Yes |
Prediction | 0.809015 |