Chemoinformaics analysis of MELONIN
Molecular Weight | 282.431 | nRot | 1 |
Heavy Atom Molecular Weight | 256.223 | nRig | 23 |
Exact Molecular Weight | 282.21 | nRing | 5 |
Solubility: LogS | -3.832 | nHRing | 3 |
Solubility: LogP | 4.079 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 51.2666 |
nHD | 1 | BPOL | 28.3634 |
QED | 0.838 |
Synth | 4.975 |
Natural Product Likeliness | 1.073 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.386 |
HIA | 0.003 |
CACO-2 | -4.643 |
MDCK | 0.0000136 |
BBB | 0.842 |
PPB | 0.746548 |
VDSS | 2.741 |
FU | 0.186244 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.808 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.079 |
CYP2d6-inh | 0.949 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.887 |
CYP3a4-sub | 0.782 |
CL | 9.432 |
T12 | 0.078 |
hERG | 0.159 |
Ames | 0.466 |
ROA | 0.787 |
SkinSen | 0.189 |
Carcinogencity | 0.237 |
EI | 0.011 |
Respiratory | 0.866 |
NR-Aromatase | 0.04 |
Antiviral | No |
Prediction | 0.768092 |