Chemoinformaics analysis of Fumarase-IN-1
Molecular Weight | 446.547 | nRot | 7 |
Heavy Atom Molecular Weight | 416.307 | nRig | 25 |
Exact Molecular Weight | 446.221 | nRing | 4 |
Solubility: LogS | -4.83 | nHRing | 1 |
Solubility: LogP | 3.757 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 70.5018 |
nHD | 1 | BPOL | 36.7162 |
QED | 0.651 |
Synth | 3.395 |
Natural Product Likeliness | -0.11 |
NR-PPAR-gamma | 0.306 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.893 |
MDCK | 0.0000346 |
BBB | 0.191 |
PPB | 0.958889 |
VDSS | 0.326 |
FU | 0.0406477 |
CYP1A2-inh | 0.365 |
CYP1A2-sub | 0.55 |
CYP2c19-inh | 0.891 |
CYP2c19-sub | 0.494 |
CYP2c9-inh | 0.939 |
CYP2c9-sub | 0.513 |
CYP2d6-inh | 0.316 |
CYP2d6-sub | 0.267 |
CYP3a4-inh | 0.937 |
CYP3a4-sub | 0.84 |
CL | 11.84 |
T12 | 0.123 |
hERG | 0.786 |
Ames | 0.185 |
ROA | 0.644 |
SkinSen | 0.349 |
Carcinogencity | 0.192 |
EI | 0.007 |
Respiratory | 0.026 |
NR-Aromatase | 0.555 |
Antiviral | Yes |
Prediction | 0.848931 |