Chemoinformaics analysis of 3-(3,4-DIMETHOXYPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,6,6A-HEXAHYDROFURO[3,4-C]FURAN
Molecular Weight | 416.47 | nRot | 7 |
Heavy Atom Molecular Weight | 388.246 | nRig | 21 |
Exact Molecular Weight | 416.184 | nRing | 4 |
Solubility: LogS | -4.258 | nHRing | 2 |
Solubility: LogP | 2.447 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 23 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 62.6942 |
nHD | 0 | BPOL | 40.2418 |
QED | 0.68 |
Synth | 3.594 |
Natural Product Likeliness | 0.776 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.022 |
HIA | 0.003 |
CACO-2 | -4.892 |
MDCK | 0.0000602 |
BBB | 0.09 |
PPB | 0.667734 |
VDSS | 0.782 |
FU | 0.117139 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.144 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.085 |
CYP2c9-sub | 0.729 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.675 |
CYP3a4-sub | 0.909 |
CL | 5.542 |
T12 | 0.224 |
hERG | 0.293 |
Ames | 0.135 |
ROA | 0.099 |
SkinSen | 0.655 |
Carcinogencity | 0.065 |
EI | 0.02 |
Respiratory | 0.057 |
NR-Aromatase | 0.642 |
Antiviral | Yes |
Prediction | 0.697048 |