Chemoinformaics analysis of Robinioside D
Molecular Weight | 1119.26 | nRot | 12 |
Heavy Atom Molecular Weight | 1032.57 | nRig | 52 |
Exact Molecular Weight | 1118.55 | nRing | 9 |
Solubility: LogS | -2.656 | nHRing | 4 |
Solubility: LogP | 0.172 | No. of Aliphatic Rings | 9 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 164 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 78 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 166.772 |
nHD | 14 | BPOL | 101.9 |
QED | 0.079 |
Synth | 6.987 |
Natural Product Likeliness | 2.101 |
NR-PPAR-gamma | 0.041 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.065 |
Pgp-sub | 0.106 |
HIA | 0.998 |
CACO-2 | -6.687 |
MDCK | 0.00016173 |
BBB | 0.289 |
PPB | 0.501105 |
VDSS | 0.097 |
FU | 0.192099 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.424 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.022 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.001 |
CL | 0.122 |
T12 | 0.798 |
hERG | 0.035 |
Ames | 0.093 |
ROA | 0.094 |
SkinSen | 0.039 |
Carcinogencity | 0.05 |
EI | 0.007 |
Respiratory | 0.968 |
NR-Aromatase | 0.699 |
Antiviral | Yes |
Prediction | 0.81164 |