Chemoinformaics analysis of Neo-Hesperidin
Molecular Weight | 610.565 | nRot | 7 |
Heavy Atom Molecular Weight | 576.293 | nRig | 30 |
Exact Molecular Weight | 610.19 | nRing | 5 |
Solubility: LogS | -3.494 | nHRing | 3 |
Solubility: LogP | -0.499 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 81.461 |
nHD | 8 | BPOL | 45.393 |
QED | 0.185 |
Synth | 4.812 |
Natural Product Likeliness | 2.168 |
NR-PPAR-gamma | 0.949 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.991 |
HIA | 0.958 |
CACO-2 | -6.501 |
MDCK | 0.00011557 |
BBB | 0.36 |
PPB | 0.762575 |
VDSS | 0.361 |
FU | 0.211617 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.056 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.228 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.422 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.205 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.064 |
CL | 1.678 |
T12 | 0.217 |
hERG | 0.016 |
Ames | 0.436 |
ROA | 0.172 |
SkinSen | 0.029 |
Carcinogencity | 0.816 |
EI | 0.006 |
Respiratory | 0.072 |
NR-Aromatase | 0.473 |
Antiviral | Yes |
Prediction | 0.869628 |