Chemoinformaics analysis of Neo-Eriocitrin
Molecular Weight | 596.538 | nRot | 6 |
Heavy Atom Molecular Weight | 564.282 | nRig | 30 |
Exact Molecular Weight | 596.174 | nRing | 5 |
Solubility: LogS | -3.381 | nHRing | 3 |
Solubility: LogP | -0.726 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | 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 | 78.4574 |
nHD | 9 | BPOL | 41.6506 |
QED | 0.173 |
Synth | 4.839 |
Natural Product Likeliness | 2.268 |
NR-PPAR-gamma | 0.957 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.967 |
HIA | 0.955 |
CACO-2 | -6.559 |
MDCK | 0.0000908 |
BBB | 0.337 |
PPB | 0.832689 |
VDSS | 0.389 |
FU | 0.204449 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.266 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.036 |
CL | 1.895 |
T12 | 0.331 |
hERG | 0.008 |
Ames | 0.494 |
ROA | 0.235 |
SkinSen | 0.059 |
Carcinogencity | 0.742 |
EI | 0.008 |
Respiratory | 0.038 |
NR-Aromatase | 0.499 |
Antiviral | Yes |
Prediction | 0.844161 |