Chemoinformaics analysis of Gadain
Molecular Weight | 352.342 | nRot | 3 |
Heavy Atom Molecular Weight | 336.214 | nRig | 27 |
Exact Molecular Weight | 352.095 | nRing | 5 |
Solubility: LogS | -5.364 | nHRing | 3 |
Solubility: LogP | 3.996 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 48.8807 |
nHD | 0 | BPOL | 25.5993 |
QED | 0.625 |
Synth | 3.098 |
Natural Product Likeliness | 0.901 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.947 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.866 |
MDCK | 0.0000419 |
BBB | 0.068 |
PPB | 0.994918 |
VDSS | 0.76 |
FU | 0.00945365 |
CYP1A2-inh | 0.993 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.983 |
CYP2c19-sub | 0.125 |
CYP2c9-inh | 0.923 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.988 |
CYP2d6-sub | 0.659 |
CYP3a4-inh | 0.98 |
CYP3a4-sub | 0.249 |
CL | 16.822 |
T12 | 0.197 |
hERG | 0.144 |
Ames | 0.784 |
ROA | 0.041 |
SkinSen | 0.804 |
Carcinogencity | 0.89 |
EI | 0.356 |
Respiratory | 0.53 |
NR-Aromatase | 0.12 |
Antiviral | No |
Prediction | 0.729952 |