Chemoinformaics analysis of meliatoxin b 2
Molecular Weight | 644.714 | nRot | 5 |
Heavy Atom Molecular Weight | 600.362 | nRig | 34 |
Exact Molecular Weight | 644.283 | nRing | 6 |
Solubility: LogS | -4.562 | nHRing | 2 |
Solubility: LogP | 2.172 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 12 | No. of Arom Bond | 5 |
nHA | 12 | APOL | 95.7429 |
nHD | 2 | BPOL | 57.1611 |
QED | 0.355 |
Synth | 6.622 |
Natural Product Likeliness | 2.851 |
NR-PPAR-gamma | 0.588 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.997 |
HIA | 0.582 |
CACO-2 | -5.328 |
MDCK | 0.0000928 |
BBB | 0.418 |
PPB | 0.476336 |
VDSS | 0.712 |
FU | 0.470249 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.066 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.305 |
CYP3a4-sub | 0.313 |
CL | 3.815 |
T12 | 0.049 |
hERG | 0.005 |
Ames | 0.072 |
ROA | 0.843 |
SkinSen | 0.012 |
Carcinogencity | 0.026 |
EI | 0.009 |
Respiratory | 0.976 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.897315 |