Chemoinformaics analysis of Robinioside E
Molecular Weight | 959.133 | nRot | 10 |
Heavy Atom Molecular Weight | 880.509 | nRig | 45 |
Exact Molecular Weight | 958.514 | nRing | 8 |
Solubility: LogS | -3.162 | nHRing | 3 |
Solubility: LogP | 0.826 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 145 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 147.408 |
nHD | 12 | BPOL | 89.5341 |
QED | 0.099 |
Synth | 6.548 |
Natural Product Likeliness | 2.53 |
NR-PPAR-gamma | 0.075 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.206 |
Pgp-sub | 0.035 |
HIA | 0.988 |
CACO-2 | -6.349 |
MDCK | 0.0000583 |
BBB | 0.207 |
PPB | 0.507865 |
VDSS | 0.178 |
FU | 0.172558 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.805 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.312 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.006 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.006 |
CL | 0.614 |
T12 | 0.8 |
hERG | 0.067 |
Ames | 0.094 |
ROA | 0.122 |
SkinSen | 0.192 |
Carcinogencity | 0.032 |
EI | 0.007 |
Respiratory | 0.977 |
NR-Aromatase | 0.738 |
Antiviral | Yes |
Prediction | 0.84996 |