Chemoinformaics analysis of Agrimol C
Molecular Weight | 668.736 | nRot | 15 |
Heavy Atom Molecular Weight | 624.384 | nRig | 21 |
Exact Molecular Weight | 668.283 | nRing | 3 |
Solubility: LogS | -3.225 | nHRing | 0 |
Solubility: LogP | 7.585 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | 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 | 99.0829 |
nHD | 7 | BPOL | 50.2171 |
QED | 0.088 |
Synth | 3.448 |
Natural Product Likeliness | 0.679 |
NR-PPAR-gamma | 0.037 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.807 |
Pgp-sub | 0.919 |
HIA | 0.763 |
CACO-2 | -6.209 |
MDCK | 0.0000106 |
BBB | 0 |
PPB | 0.970483 |
VDSS | 0.416 |
FU | 0.021851 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.925 |
CYP2c19-inh | 0.149 |
CYP2c19-sub | 0.093 |
CYP2c9-inh | 0.308 |
CYP2c9-sub | 0.694 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.166 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.143 |
CL | 5.1 |
T12 | 0.14 |
hERG | 0.108 |
Ames | 0.063 |
ROA | 0.014 |
SkinSen | 0.97 |
Carcinogencity | 0.02 |
EI | 0.903 |
Respiratory | 0.012 |
NR-Aromatase | 0.753 |
Antiviral | Yes |
Prediction | 0.890121 |