Chemoinformaics analysis of Agrimol F
Molecular Weight | 640.682 | nRot | 13 |
Heavy Atom Molecular Weight | 600.362 | nRig | 21 |
Exact Molecular Weight | 640.252 | nRing | 3 |
Solubility: LogS | -3.165 | nHRing | 0 |
Solubility: LogP | 6.802 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | 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 | 93.0757 |
nHD | 7 | BPOL | 46.2043 |
QED | 0.114 |
Synth | 3.489 |
Natural Product Likeliness | 0.803 |
NR-PPAR-gamma | 0.03 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.83 |
Pgp-sub | 0.869 |
HIA | 0.761 |
CACO-2 | -6.258 |
MDCK | 0.00000995 |
BBB | 0 |
PPB | 0.964396 |
VDSS | 0.413 |
FU | 0.0338397 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.321 |
CYP2c9-sub | 0.602 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.188 |
CL | 4.558 |
T12 | 0.155 |
hERG | 0.136 |
Ames | 0.058 |
ROA | 0.011 |
SkinSen | 0.966 |
Carcinogencity | 0.022 |
EI | 0.904 |
Respiratory | 0.014 |
NR-Aromatase | 0.72 |
Antiviral | Yes |
Prediction | 0.886283 |