Chemoinformaics analysis of Melitensin
Molecular Weight | 266.337 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 13 |
Exact Molecular Weight | 266.152 | nRing | 2 |
Solubility: LogS | -1.786 | nHRing | 1 |
Solubility: LogP | 1.185 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 42.9274 |
nHD | 2 | BPOL | 24.6746 |
QED | 0.596 |
Synth | 4.93 |
Natural Product Likeliness | 3.087 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.012 |
HIA | 0.007 |
CACO-2 | -4.879 |
MDCK | 0.000136739 |
BBB | 0.795 |
PPB | 0.362842 |
VDSS | 0.6 |
FU | 0.639103 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.429 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.797 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.653 |
CYP3a4-sub | 0.245 |
CL | 5.979 |
T12 | 0.726 |
hERG | 0.042 |
Ames | 0.047 |
ROA | 0.909 |
SkinSen | 0.226 |
Carcinogencity | 0.114 |
EI | 0.095 |
Respiratory | 0.957 |
NR-Aromatase | 0.092 |
Antiviral | Yes |
Prediction | 0.894142 |