Chemoinformaics analysis of 7-O-Methylipecoside
Molecular Weight | 870.983 | nRot | 10 |
Heavy Atom Molecular Weight | 804.455 | nRig | 43 |
Exact Molecular Weight | 870.425 | nRing | 8 |
Solubility: LogS | -2.011 | nHRing | 4 |
Solubility: LogP | -0.157 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 127 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | 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 | 43 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 130.254 |
nHD | 9 | BPOL | 80.9677 |
QED | 0.139 |
Synth | 6.341 |
Natural Product Likeliness | 1.936 |
NR-PPAR-gamma | 0.404 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.732 |
Pgp-sub | 0.404 |
HIA | 0.998 |
CACO-2 | -6.251 |
MDCK | 0.000187805 |
BBB | 0.081 |
PPB | 0.782897 |
VDSS | 0.143 |
FU | 0.127046 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.091 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.028 |
CL | 0.661 |
T12 | 0.051 |
hERG | 0.195 |
Ames | 0.094 |
ROA | 0.94 |
SkinSen | 0.007 |
Carcinogencity | 0.043 |
EI | 0.002 |
Respiratory | 0.156 |
NR-Aromatase | 0.815 |
Antiviral | Yes |
Prediction | 0.844232 |