Chemoinformaics analysis of Ifflaionic acid
Molecular Weight | 454.695 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 28 |
Exact Molecular Weight | 454.345 | nRing | 5 |
Solubility: LogS | -5.026 | nHRing | 0 |
Solubility: LogP | 5.977 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.1785 |
nHD | 1 | BPOL | 47.8835 |
QED | 0.423 |
Synth | 4.756 |
Natural Product Likeliness | 3.135 |
NR-PPAR-gamma | 0.473 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.375 |
MDCK | 0.0000148 |
BBB | 0.076 |
PPB | 0.951333 |
VDSS | 0.931 |
FU | 0.0237927 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.709 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.184 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.577 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.309 |
CL | 3.29 |
T12 | 0.442 |
hERG | 0.005 |
Ames | 0.003 |
ROA | 0.335 |
SkinSen | 0.06 |
Carcinogencity | 0.031 |
EI | 0.245 |
Respiratory | 0.966 |
NR-Aromatase | 0.334 |
Antiviral | No |
Prediction | 0.703483 |