Chemoinformaics analysis of agrimoniin
Molecular Weight | 1871.28 | nRot | 6 |
Heavy Atom Molecular Weight | 1816.85 | nRig | 112 |
Exact Molecular Weight | 1870.16 | nRing | 16 |
Solubility: LogS | -3.01 | nHRing | 6 |
Solubility: LogP | 3.015 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 10 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 188 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 134 | No. of Aromatic Carbocycles | 10 |
nHetero | 52 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 82 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 60 |
No. of Oxygen atom | 52 | No. of Arom Bond | 60 |
nHA | 52 | APOL | 214.651 |
nHD | 29 | BPOL | 85.4212 |
QED | 0.064 |
Synth | 7.186 |
Natural Product Likeliness | 0.549 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.057 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.912 |
MDCK | 0.00000275 |
BBB | 0 |
PPB | 1.01074 |
VDSS | -0.391 |
FU | 10.1613 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.003 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 9.361 |
T12 | 0.983 |
hERG | 0 |
Ames | 0.027 |
ROA | 0 |
SkinSen | 0.975 |
Carcinogencity | 0.001 |
EI | 0.975 |
Respiratory | 0 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.699188 |