Chemoinformaics analysis of Powellin
Molecular Weight | 301.342 | nRot | 1 |
Heavy Atom Molecular Weight | 282.19 | nRig | 23 |
Exact Molecular Weight | 301.131 | nRing | 5 |
Solubility: LogS | -1.965 | nHRing | 3 |
Solubility: LogP | 1.286 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 45.3671 |
nHD | 1 | BPOL | 25.9789 |
QED | 0.798 |
Synth | 4.966 |
Natural Product Likeliness | 2.566 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.826 |
HIA | 0.003 |
CACO-2 | -4.994 |
MDCK | 0.0000194 |
BBB | 0.994 |
PPB | 0.211789 |
VDSS | 2.459 |
FU | 0.623775 |
CYP1A2-inh | 0.537 |
CYP1A2-sub | 0.872 |
CYP2c19-inh | 0.475 |
CYP2c19-sub | 0.853 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.735 |
CYP2d6-inh | 0.853 |
CYP2d6-sub | 0.713 |
CYP3a4-inh | 0.881 |
CYP3a4-sub | 0.801 |
CL | 8.16 |
T12 | 0.543 |
hERG | 0.112 |
Ames | 0.124 |
ROA | 0.722 |
SkinSen | 0.068 |
Carcinogencity | 0.728 |
EI | 0.011 |
Respiratory | 0.89 |
NR-Aromatase | 0.115 |
Antiviral | Yes |
Prediction | 0.720139 |