Chemoinformaics analysis of FLINDISSONE
Molecular Weight | 456.711 | nRot | 3 |
Heavy Atom Molecular Weight | 408.327 | nRig | 26 |
Exact Molecular Weight | 456.36 | nRing | 5 |
Solubility: LogS | -6.228 | nHRing | 1 |
Solubility: LogP | 6.058 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
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 | 3 | APOL | 84.5121 |
nHD | 1 | BPOL | 50.7579 |
QED | 0.468 |
Synth | 4.894 |
Natural Product Likeliness | 3.226 |
NR-PPAR-gamma | 0.216 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.792 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.83 |
MDCK | 0.0000125 |
BBB | 0.959 |
PPB | 0.990812 |
VDSS | 1.423 |
FU | 0.0211904 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.573 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.977 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.634 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.455 |
CYP3a4-inh | 0.29 |
CYP3a4-sub | 0.67 |
CL | 17.43 |
T12 | 0.057 |
hERG | 0.005 |
Ames | 0.024 |
ROA | 0.147 |
SkinSen | 0.013 |
Carcinogencity | 0.098 |
EI | 0.009 |
Respiratory | 0.972 |
NR-Aromatase | 0.69 |
Antiviral | No |
Prediction | 0.76945 |