Chemoinformaics analysis of FLEMINGIN A
Molecular Weight | 406.478 | nRot | 6 |
Heavy Atom Molecular Weight | 380.27 | nRig | 20 |
Exact Molecular Weight | 406.178 | nRing | 3 |
Solubility: LogS | -3.515 | nHRing | 1 |
Solubility: LogP | 5.905 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 63.0966 |
nHD | 3 | BPOL | 28.6874 |
QED | 0.251 |
Synth | 3.564 |
Natural Product Likeliness | 2.303 |
NR-PPAR-gamma | 0.987 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.954 |
Pgp-sub | 0.002 |
HIA | 0.009 |
CACO-2 | -4.976 |
MDCK | 0.0000202 |
BBB | 0.006 |
PPB | 1.03163 |
VDSS | 0.69 |
FU | 0.0132168 |
CYP1A2-inh | 0.924 |
CYP1A2-sub | 0.178 |
CYP2c19-inh | 0.83 |
CYP2c19-sub | 0.1 |
CYP2c9-inh | 0.862 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.959 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.786 |
CYP3a4-sub | 0.181 |
CL | 9.711 |
T12 | 0.355 |
hERG | 0.13 |
Ames | 0.221 |
ROA | 0.69 |
SkinSen | 0.951 |
Carcinogencity | 0.711 |
EI | 0.866 |
Respiratory | 0.828 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.575917 |