Chemoinformaics analysis of 5-Allyl-3-(4-Allyl-2-Methoxyphenoxymethyl)-2-(4-Hydroxy-3-Methoxyphenyl)-7-Methoxy-2,3-Dihydrobenzofuran
Molecular Weight | 488.58 | nRot | 11 |
Heavy Atom Molecular Weight | 456.324 | nRig | 24 |
Exact Molecular Weight | 488.22 | nRing | 4 |
Solubility: LogS | -4.446 | nHRing | 1 |
Solubility: LogP | 5.692 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 6 | No. of Arom Bond | 18 |
nHA | 6 | APOL | 76.2494 |
nHD | 1 | BPOL | 40.7826 |
QED | 0.326 |
Synth | 3.58 |
Natural Product Likeliness | 1.141 |
NR-PPAR-gamma | 0.411 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.756 |
MDCK | 0.0000123 |
BBB | 0.003 |
PPB | 1.02006 |
VDSS | 0.481 |
FU | 0.0160952 |
CYP1A2-inh | 0.135 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.881 |
CYP2c19-sub | 0.812 |
CYP2c9-inh | 0.933 |
CYP2c9-sub | 0.9 |
CYP2d6-inh | 0.6 |
CYP2d6-sub | 0.96 |
CYP3a4-inh | 0.876 |
CYP3a4-sub | 0.925 |
CL | 8.09 |
T12 | 0.287 |
hERG | 0.095 |
Ames | 0.127 |
ROA | 0.271 |
SkinSen | 0.931 |
Carcinogencity | 0.558 |
EI | 0.065 |
Respiratory | 0.16 |
NR-Aromatase | 0.623 |
Antiviral | Yes |
Prediction | 0.918639 |