Chemoinformaics analysis of 3?-Me ether
Molecular Weight | 309.207 | nRot | 2 |
Heavy Atom Molecular Weight | 292.071 | nRig | 15 |
Exact Molecular Weight | 308.052 | nRing | 3 |
Solubility: LogS | -2.303 | nHRing | 2 |
Solubility: LogP | 2.394 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 11 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 40.7675 |
nHD | 0 | BPOL | 23.0205 |
QED | 0.79 |
Synth | 2.129 |
Natural Product Likeliness | -0.987 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.109 |
Pgp-sub | 0.005 |
HIA | 0.004 |
CACO-2 | -4.695 |
MDCK | 0.0000203 |
BBB | 0.918 |
PPB | 0.830633 |
VDSS | 0.842 |
FU | 0.0714724 |
CYP1A2-inh | 0.922 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.761 |
CYP2c19-sub | 0.779 |
CYP2c9-inh | 0.532 |
CYP2c9-sub | 0.671 |
CYP2d6-inh | 0.348 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.816 |
CYP3a4-sub | 0.623 |
CL | 10.93 |
T12 | 0.712 |
hERG | 0.177 |
Ames | 0.871 |
ROA | 0.279 |
SkinSen | 0.092 |
Carcinogencity | 0.9 |
EI | 0.065 |
Respiratory | 0.592 |
NR-Aromatase | 0.204 |
Antiviral | No |
Prediction | 0.623982 |