Chemoinformaics analysis of Mesuagin
Molecular Weight | 390.435 | nRot | 3 |
Heavy Atom Molecular Weight | 368.259 | nRig | 24 |
Exact Molecular Weight | 390.147 | nRing | 4 |
Solubility: LogS | -4.39 | nHRing | 2 |
Solubility: LogP | 5.355 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 58.7594 |
nHD | 1 | BPOL | 27.2786 |
QED | 0.492 |
Synth | 2.945 |
Natural Product Likeliness | 2.006 |
NR-PPAR-gamma | 0.866 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.024 |
CACO-2 | -4.713 |
MDCK | 0.0000185 |
BBB | 0.01 |
PPB | 1.00685 |
VDSS | 0.38 |
FU | 0.0104144 |
CYP1A2-inh | 0.733 |
CYP1A2-sub | 0.621 |
CYP2c19-inh | 0.836 |
CYP2c19-sub | 0.096 |
CYP2c9-inh | 0.897 |
CYP2c9-sub | 0.696 |
CYP2d6-inh | 0.461 |
CYP2d6-sub | 0.229 |
CYP3a4-inh | 0.433 |
CYP3a4-sub | 0.215 |
CL | 1.535 |
T12 | 0.105 |
hERG | 0.04 |
Ames | 0.292 |
ROA | 0.903 |
SkinSen | 0.334 |
Carcinogencity | 0.87 |
EI | 0.015 |
Respiratory | 0.705 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.512765 |