Chemoinformaics analysis of Agrimol E
Molecular Weight | 626.655 | nRot | 11 |
Heavy Atom Molecular Weight | 588.351 | nRig | 21 |
Exact Molecular Weight | 626.236 | nRing | 3 |
Solubility: LogS | -3.229 | nHRing | 0 |
Solubility: LogP | 5.793 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 12 | No. of Arom Bond | 18 |
nHA | 12 | APOL | 90.0721 |
nHD | 7 | BPOL | 44.1979 |
QED | 0.139 |
Synth | 3.944 |
Natural Product Likeliness | 0.899 |
NR-PPAR-gamma | 0.032 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.862 |
Pgp-sub | 0.797 |
HIA | 0.757 |
CACO-2 | -6.246 |
MDCK | 0.0000105 |
BBB | 0 |
PPB | 0.97196 |
VDSS | 0.287 |
FU | 0.0442674 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.305 |
CYP2c9-sub | 0.51 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.667 |
CL | 3.788 |
T12 | 0.121 |
hERG | 0.114 |
Ames | 0.044 |
ROA | 0.01 |
SkinSen | 0.962 |
Carcinogencity | 0.019 |
EI | 0.904 |
Respiratory | 0.02 |
NR-Aromatase | 0.759 |
Antiviral | Yes |
Prediction | 0.876266 |