Chemoinformaics analysis of Alhagidin
Molecular Weight | 772.706 | nRot | 10 |
Heavy Atom Molecular Weight | 728.354 | nRig | 36 |
Exact Molecular Weight | 772.243 | nRing | 6 |
Solubility: LogS | -1.889 | nHRing | 4 |
Solubility: LogP | -1.757 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 34 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 20 | No. of Arom Bond | 12 |
nHA | 20 | APOL | 102.159 |
nHD | 11 | BPOL | 58.8971 |
QED | 0.112 |
Synth | 5.434 |
Natural Product Likeliness | 1.926 |
NR-PPAR-gamma | 0.948 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.994 |
HIA | 0.996 |
CACO-2 | -6.549 |
MDCK | 0.000219636 |
BBB | 0.343 |
PPB | 0.473727 |
VDSS | 0.389 |
FU | 0.298489 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.195 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.162 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.009 |
CL | 1.066 |
T12 | 0.163 |
hERG | 0.014 |
Ames | 0.181 |
ROA | 0.09 |
SkinSen | 0.011 |
Carcinogencity | 0.626 |
EI | 0.004 |
Respiratory | 0.018 |
NR-Aromatase | 0.65 |
Antiviral | Yes |
Prediction | 0.778982 |