Chemoinformaics analysis of 8-O-methylretusin
Molecular Weight | 298.294 | nRot | 3 |
Heavy Atom Molecular Weight | 284.182 | nRig | 18 |
Exact Molecular Weight | 298.084 | nRing | 3 |
Solubility: LogS | -4.008 | nHRing | 1 |
Solubility: LogP | 3.09 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 41.7351 |
nHD | 1 | BPOL | 20.1209 |
QED | 0.804 |
Synth | 2.165 |
Natural Product Likeliness | 0.947 |
NR-PPAR-gamma | 0.642 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.633 |
MDCK | 0.0000252 |
BBB | 0.063 |
PPB | 0.937065 |
VDSS | 0.438 |
FU | 0.0621098 |
CYP1A2-inh | 0.949 |
CYP1A2-sub | 0.899 |
CYP2c19-inh | 0.764 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.796 |
CYP2c9-sub | 0.92 |
CYP2d6-inh | 0.637 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.659 |
CYP3a4-sub | 0.332 |
CL | 5.067 |
T12 | 0.579 |
hERG | 0.072 |
Ames | 0.272 |
ROA | 0.283 |
SkinSen | 0.575 |
Carcinogencity | 0.659 |
EI | 0.549 |
Respiratory | 0.536 |
NR-Aromatase | 0.831 |
Antiviral | Yes |
Prediction | 0.812642 |