Chemoinformaics analysis of meliatoxin a 2
Molecular Weight | 644.714 | nRot | 5 |
Heavy Atom Molecular Weight | 600.362 | nRig | 35 |
Exact Molecular Weight | 644.283 | nRing | 7 |
Solubility: LogS | -4.404 | nHRing | 3 |
Solubility: LogP | 2.274 | No. of Aliphatic Rings | 6 |
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 | 2 |
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 | 2 |
No. of Carbon atom | 34 | No. of Saturated Rings | 6 |
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 | 58.0291 |
QED | 0.273 |
Synth | 7.117 |
Natural Product Likeliness | 3.268 |
NR-PPAR-gamma | 0.866 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.991 |
HIA | 0.693 |
CACO-2 | -5.333 |
MDCK | 0.0000802 |
BBB | 0.583 |
PPB | 0.531148 |
VDSS | 1.245 |
FU | 0.454574 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.201 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.438 |
CYP3a4-sub | 0.452 |
CL | 5.76 |
T12 | 0.032 |
hERG | 0.042 |
Ames | 0.053 |
ROA | 0.979 |
SkinSen | 0.019 |
Carcinogencity | 0.108 |
EI | 0.007 |
Respiratory | 0.981 |
NR-Aromatase | 0.493 |
Antiviral | Yes |
Prediction | 0.90563 |