Chemoinformaics analysis of FLEMINGIN B
Molecular Weight | 422.477 | nRot | 6 |
Heavy Atom Molecular Weight | 396.269 | nRig | 20 |
Exact Molecular Weight | 422.173 | nRing | 3 |
Solubility: LogS | -3.094 | nHRing | 1 |
Solubility: LogP | 5.809 | 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 | 3.719 |
Natural Product Likeliness | 2.286 |
NR-PPAR-gamma | 0.988 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.43 |
Pgp-sub | 0.003 |
HIA | 0.016 |
CACO-2 | -5.023 |
MDCK | 0.0000199 |
BBB | 0.003 |
PPB | 1.03514 |
VDSS | 0.618 |
FU | 0.013807 |
CYP1A2-inh | 0.923 |
CYP1A2-sub | 0.171 |
CYP2c19-inh | 0.673 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.828 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.932 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.719 |
CYP3a4-sub | 0.153 |
CL | 9.512 |
T12 | 0.516 |
hERG | 0.091 |
Ames | 0.448 |
ROA | 0.61 |
SkinSen | 0.96 |
Carcinogencity | 0.734 |
EI | 0.9 |
Respiratory | 0.695 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.674602 |