Chemoinformaics analysis of Mesuaferrone A
Molecular Weight | 542.496 | nRot | 3 |
Heavy Atom Molecular Weight | 520.32 | nRig | 36 |
Exact Molecular Weight | 542.121 | nRing | 6 |
Solubility: LogS | -6.337 | nHRing | 2 |
Solubility: LogP | 5.188 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 10 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 72.7894 |
nHD | 6 | BPOL | 27.2786 |
QED | 0.207 |
Synth | 3.785 |
Natural Product Likeliness | 0.903 |
NR-PPAR-gamma | 0.651 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0 |
HIA | 0.148 |
CACO-2 | -5.725 |
MDCK | 0.00000511 |
BBB | 0.002 |
PPB | 0.995612 |
VDSS | 0.335 |
FU | 0.0191919 |
CYP1A2-inh | 0.276 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.871 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.918 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.269 |
CYP3a4-inh | 0.39 |
CYP3a4-sub | 0.101 |
CL | 9.192 |
T12 | 0.119 |
hERG | 0.089 |
Ames | 0.486 |
ROA | 0.953 |
SkinSen | 0.943 |
Carcinogencity | 0.147 |
EI | 0.904 |
Respiratory | 0.049 |
NR-Aromatase | 0.431 |
Antiviral | Yes |
Prediction | 0.703997 |