Chemoinformaics analysis of ZANHIC-ACID
Molecular Weight | 518.691 | nRot | 2 |
Heavy Atom Molecular Weight | 472.323 | nRig | 28 |
Exact Molecular Weight | 518.324 | nRing | 5 |
Solubility: LogS | -3.703 | nHRing | 0 |
Solubility: LogP | 3.301 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | 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 | 7 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.3865 |
nHD | 5 | BPOL | 47.8835 |
QED | 0.345 |
Synth | 5.128 |
Natural Product Likeliness | 3.245 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.627 |
CACO-2 | -5.842 |
MDCK | 0.0000284 |
BBB | 0.917 |
PPB | 0.907021 |
VDSS | 0.45 |
FU | 0.115459 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.401 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.367 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.065 |
CL | 1.72 |
T12 | 0.093 |
hERG | 0.001 |
Ames | 0.022 |
ROA | 0.184 |
SkinSen | 0.006 |
Carcinogencity | 0.126 |
EI | 0.023 |
Respiratory | 0.872 |
NR-Aromatase | 0.769 |
Antiviral | Yes |
Prediction | 0.636686 |