Chemoinformaics analysis of Amooranin
Molecular Weight | 470.694 | nRot | 2 |
Heavy Atom Molecular Weight | 424.326 | nRig | 28 |
Exact Molecular Weight | 470.34 | nRing | 5 |
Solubility: LogS | -4.159 | nHRing | 0 |
Solubility: LogP | 5.543 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.9805 |
nHD | 2 | BPOL | 47.8835 |
QED | 0.457 |
Synth | 4.777 |
Natural Product Likeliness | 3.226 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.101 |
Pgp-sub | 0.001 |
HIA | 0.034 |
CACO-2 | -5.565 |
MDCK | 0.00000902 |
BBB | 0.525 |
PPB | 0.892824 |
VDSS | 0.662 |
FU | 0.0607365 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.469 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.807 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.648 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.45 |
CYP3a4-sub | 0.194 |
CL | 5.639 |
T12 | 0.19 |
hERG | 0.004 |
Ames | 0.018 |
ROA | 0.494 |
SkinSen | 0.031 |
Carcinogencity | 0.77 |
EI | 0.103 |
Respiratory | 0.984 |
NR-Aromatase | 0.764 |
Antiviral | No |
Prediction | 0.634084 |