Chemoinformaics analysis of Meliatoxin-A1
Molecular Weight | 658.741 | nRot | 6 |
Heavy Atom Molecular Weight | 612.373 | nRig | 35 |
Exact Molecular Weight | 658.299 | nRing | 7 |
Solubility: LogS | -4.43 | nHRing | 3 |
Solubility: LogP | 2.474 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | 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 | 98.7465 |
nHD | 2 | BPOL | 60.0355 |
QED | 0.26 |
Synth | 7.17 |
Natural Product Likeliness | 3.243 |
NR-PPAR-gamma | 0.93 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.99 |
HIA | 0.636 |
CACO-2 | -5.324 |
MDCK | 0.0000761 |
BBB | 0.572 |
PPB | 0.567894 |
VDSS | 1.198 |
FU | 0.412485 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.168 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.026 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.573 |
CYP3a4-sub | 0.474 |
CL | 7.174 |
T12 | 0.025 |
hERG | 0.05 |
Ames | 0.047 |
ROA | 0.978 |
SkinSen | 0.02 |
Carcinogencity | 0.088 |
EI | 0.007 |
Respiratory | 0.979 |
NR-Aromatase | 0.553 |
Antiviral | Yes |
Prediction | 0.928357 |