Chemoinformaics analysis of Isofischeric acid
Molecular Weight | 246.306 | nRot | 3 |
Heavy Atom Molecular Weight | 228.162 | nRig | 13 |
Exact Molecular Weight | 246.126 | nRing | 2 |
Solubility: LogS | -3.136 | nHRing | 1 |
Solubility: LogP | 3.083 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 39.4583 |
nHD | 1 | BPOL | 20.6617 |
QED | 0.658 |
Synth | 4.443 |
Natural Product Likeliness | 2.626 |
NR-PPAR-gamma | 0.441 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -5.265 |
MDCK | 0.000044 |
BBB | 0.031 |
PPB | 0.942416 |
VDSS | 0.404 |
FU | 0.0533481 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.377 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.119 |
CYP2c9-inh | 0.177 |
CYP2c9-sub | 0.124 |
CYP2d6-inh | 0.085 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.192 |
CYP3a4-sub | 0.214 |
CL | 4.034 |
T12 | 0.671 |
hERG | 0.028 |
Ames | 0.005 |
ROA | 0.943 |
SkinSen | 0.364 |
Carcinogencity | 0.89 |
EI | 0.095 |
Respiratory | 0.973 |
NR-Aromatase | 0.831 |
Antiviral | Yes |
Prediction | 0.710247 |