Chemoinformaics analysis of Agrimol A
Molecular Weight | 682.763 | nRot | 13 |
Heavy Atom Molecular Weight | 636.395 | nRig | 21 |
Exact Molecular Weight | 682.299 | nRing | 3 |
Solubility: LogS | -3.706 | nHRing | 0 |
Solubility: LogP | 6.944 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | 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 | 102.086 |
nHD | 7 | BPOL | 52.2235 |
QED | 0.098 |
Synth | 4.075 |
Natural Product Likeliness | 0.906 |
NR-PPAR-gamma | 0.03 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.853 |
Pgp-sub | 0.798 |
HIA | 0.754 |
CACO-2 | -6.163 |
MDCK | 0.0000128 |
BBB | 0 |
PPB | 1.0047 |
VDSS | 0.227 |
FU | 0.0154512 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.365 |
CYP2c9-inh | 0.248 |
CYP2c9-sub | 0.638 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.827 |
CL | 3.521 |
T12 | 0.046 |
hERG | 0.018 |
Ames | 0.041 |
ROA | 0.013 |
SkinSen | 0.969 |
Carcinogencity | 0.014 |
EI | 0.899 |
Respiratory | 0.025 |
NR-Aromatase | 0.954 |
Antiviral | Yes |
Prediction | 0.883749 |