Chemoinformaics analysis of FRANGUFOLINE
Molecular Weight | 534.701 | nRot | 8 |
Heavy Atom Molecular Weight | 492.365 | nRig | 26 |
Exact Molecular Weight | 534.321 | nRing | 4 |
Solubility: LogS | -4.266 | nHRing | 2 |
Solubility: LogP | 4.147 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 87.3833 |
nHD | 3 | BPOL | 49.8947 |
QED | 0.541 |
Synth | 5.337 |
Natural Product Likeliness | 0.999 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -5.202 |
MDCK | 0.000015 |
BBB | 0.491 |
PPB | 0.918531 |
VDSS | 1.578 |
FU | 0.0265791 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.819 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.938 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.74 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.929 |
CYP3a4-sub | 0.75 |
CL | 6.182 |
T12 | 0.382 |
hERG | 0.832 |
Ames | 0.251 |
ROA | 0.518 |
SkinSen | 0.024 |
Carcinogencity | 0.093 |
EI | 0.006 |
Respiratory | 0.221 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.746264 |