Chemoinformaics analysis of FLEMINGIN C
Molecular Weight | 422.477 | nRot | 6 |
Heavy Atom Molecular Weight | 396.269 | nRig | 20 |
Exact Molecular Weight | 422.173 | nRing | 3 |
Solubility: LogS | -3.202 | nHRing | 1 |
Solubility: LogP | 5.536 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 63.8986 |
nHD | 4 | BPOL | 28.6874 |
QED | 0.217 |
Synth | 3.69 |
Natural Product Likeliness | 2.469 |
NR-PPAR-gamma | 0.985 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.2 |
Pgp-sub | 0.006 |
HIA | 0.013 |
CACO-2 | -5.024 |
MDCK | 0.0000191 |
BBB | 0.005 |
PPB | 1.02181 |
VDSS | 0.606 |
FU | 0.012469 |
CYP1A2-inh | 0.916 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.592 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.792 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.913 |
CYP2d6-sub | 0.243 |
CYP3a4-inh | 0.741 |
CYP3a4-sub | 0.152 |
CL | 13.084 |
T12 | 0.706 |
hERG | 0.127 |
Ames | 0.268 |
ROA | 0.53 |
SkinSen | 0.957 |
Carcinogencity | 0.747 |
EI | 0.888 |
Respiratory | 0.755 |
NR-Aromatase | 0.894 |
Antiviral | Yes |
Prediction | 0.670219 |