Chemoinformaics analysis of Melianoninol
Molecular Weight | 356.374 | nRot | 6 |
Heavy Atom Molecular Weight | 336.214 | nRig | 19 |
Exact Molecular Weight | 356.126 | nRing | 3 |
Solubility: LogS | -3.772 | nHRing | 1 |
Solubility: LogP | 2.042 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 51.5479 |
nHD | 2 | BPOL | 26.1401 |
QED | 0.779 |
Synth | 4.013 |
Natural Product Likeliness | 0.98 |
NR-PPAR-gamma | 0.697 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.03 |
HIA | 0.01 |
CACO-2 | -4.854 |
MDCK | 0.000011 |
BBB | 0.063 |
PPB | 0.782773 |
VDSS | 1.004 |
FU | 0.107875 |
CYP1A2-inh | 0.935 |
CYP1A2-sub | 0.503 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.643 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.379 |
CYP2d6-sub | 0.674 |
CYP3a4-inh | 0.44 |
CYP3a4-sub | 0.614 |
CL | 10.711 |
T12 | 0.514 |
hERG | 0.018 |
Ames | 0.581 |
ROA | 0.46 |
SkinSen | 0.951 |
Carcinogencity | 0.85 |
EI | 0.292 |
Respiratory | 0.864 |
NR-Aromatase | 0.801 |
Antiviral | Yes |
Prediction | 0.796199 |