Chemoinformaics analysis of Melianin – A
Molecular Weight | 694.906 | nRot | 5 |
Heavy Atom Molecular Weight | 636.442 | nRig | 36 |
Exact Molecular Weight | 694.408 | nRing | 6 |
Solubility: LogS | -4.625 | nHRing | 1 |
Solubility: LogP | 4.657 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 114.362 |
nHD | 2 | BPOL | 67.734 |
QED | 0.203 |
Synth | 5.468 |
Natural Product Likeliness | 2.603 |
NR-PPAR-gamma | 0.932 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.045 |
HIA | 0.014 |
CACO-2 | -4.941 |
MDCK | 0.0000283 |
BBB | 0.774 |
PPB | 0.964429 |
VDSS | 1.858 |
FU | 0.0558006 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.359 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.46 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.103 |
CYP3a4-sub | 0.445 |
CL | 4.632 |
T12 | 0.018 |
hERG | 0.003 |
Ames | 0.009 |
ROA | 0.017 |
SkinSen | 0.02 |
Carcinogencity | 0.01 |
EI | 0.011 |
Respiratory | 0.622 |
NR-Aromatase | 0.846 |
Antiviral | Yes |
Prediction | 0.860202 |