Chemoinformaics analysis of LYCIUMIN-A
Molecular Weight | 873.921 | nRot | 10 |
Heavy Atom Molecular Weight | 822.513 | nRig | 48 |
Exact Molecular Weight | 873.366 | nRing | 6 |
Solubility: LogS | -3.059 | nHRing | 4 |
Solubility: LogP | -0.254 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 2 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 51 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 9 | No. of Arom Atom | 15 |
No. of Oxygen atom | 12 | No. of Arom Bond | 16 |
nHA | 12 | APOL | 123.67 |
nHD | 10 | BPOL | 66.3856 |
QED | 0.084 |
Synth | 6.647 |
Natural Product Likeliness | 0.574 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.06 |
HIA | 0.998 |
CACO-2 | -7.228 |
MDCK | 0.0000015 |
BBB | 0.039 |
PPB | 0.720701 |
VDSS | 0.419 |
FU | 0.374116 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.032 |
CYP2c9-inh | 0.239 |
CYP2c9-sub | 0.949 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.002 |
CL | 1.127 |
T12 | 0.803 |
hERG | 0.012 |
Ames | 0.004 |
ROA | 0.571 |
SkinSen | 0.024 |
Carcinogencity | 0.021 |
EI | 0.003 |
Respiratory | 0.08 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.849289 |