Chemoinformaics analysis of Mesuol
Molecular Weight | 392.451 | nRot | 5 |
Heavy Atom Molecular Weight | 368.259 | nRig | 20 |
Exact Molecular Weight | 392.162 | nRing | 3 |
Solubility: LogS | -4.287 | nHRing | 1 |
Solubility: LogP | 5.859 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 60.093 |
nHD | 2 | BPOL | 27.549 |
QED | 0.353 |
Synth | 2.771 |
Natural Product Likeliness | 1.618 |
NR-PPAR-gamma | 0.928 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.576 |
Pgp-sub | 0.01 |
HIA | 0.016 |
CACO-2 | -4.787 |
MDCK | 0.0000159 |
BBB | 0.007 |
PPB | 0.968371 |
VDSS | 0.431 |
FU | 0.0325718 |
CYP1A2-inh | 0.693 |
CYP1A2-sub | 0.503 |
CYP2c19-inh | 0.791 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.847 |
CYP2c9-sub | 0.82 |
CYP2d6-inh | 0.103 |
CYP2d6-sub | 0.243 |
CYP3a4-inh | 0.184 |
CYP3a4-sub | 0.151 |
CL | 5.479 |
T12 | 0.105 |
hERG | 0.016 |
Ames | 0.049 |
ROA | 0.242 |
SkinSen | 0.361 |
Carcinogencity | 0.181 |
EI | 0.03 |
Respiratory | 0.532 |
NR-Aromatase | 0.743 |
Antiviral | Yes |
Prediction | 0.823948 |