Chemoinformaics analysis of PECTOLINARIGENIN 7-RHAMNOSIDE
Molecular Weight | 460.435 | nRot | 5 |
Heavy Atom Molecular Weight | 436.243 | nRig | 24 |
Exact Molecular Weight | 460.137 | nRing | 4 |
Solubility: LogS | -3.914 | nHRing | 2 |
Solubility: LogP | 2.367 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 62.433 |
nHD | 4 | BPOL | 33.625 |
QED | 0.44 |
Synth | 3.836 |
Natural Product Likeliness | 1.745 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.057 |
Pgp-sub | 0.662 |
HIA | 0.275 |
CACO-2 | -5.455 |
MDCK | 0.0000308 |
BBB | 0.175 |
PPB | 0.737855 |
VDSS | 0.882 |
FU | 0.182382 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.51 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.78 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.667 |
CYP3a4-inh | 0.09 |
CYP3a4-sub | 0.118 |
CL | 2.5 |
T12 | 0.194 |
hERG | 0.058 |
Ames | 0.697 |
ROA | 0.035 |
SkinSen | 0.043 |
Carcinogencity | 0.444 |
EI | 0.01 |
Respiratory | 0.088 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.96265 |