Chemoinformaics analysis of Gentiobiosyl-Alpha-L-Cymaroside
Molecular Weight | 842.973 | nRot | 10 |
Heavy Atom Molecular Weight | 776.445 | nRig | 43 |
Exact Molecular Weight | 842.43 | nRing | 8 |
Solubility: LogS | -2.194 | nHRing | 4 |
Solubility: LogP | -0.313 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 125 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 127.782 |
nHD | 8 | BPOL | 80.9677 |
QED | 0.147 |
Synth | 6.132 |
Natural Product Likeliness | 2.315 |
NR-PPAR-gamma | 0.649 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.145 |
Pgp-sub | 0.05 |
HIA | 0.985 |
CACO-2 | -6.046 |
MDCK | 0.000129377 |
BBB | 0.076 |
PPB | 0.892952 |
VDSS | 0.19 |
FU | 0.102448 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.052 |
CL | 0.49 |
T12 | 0.041 |
hERG | 0.231 |
Ames | 0.109 |
ROA | 0.989 |
SkinSen | 0.018 |
Carcinogencity | 0.058 |
EI | 0.002 |
Respiratory | 0.68 |
NR-Aromatase | 0.849 |
Antiviral | Yes |
Prediction | 0.851005 |