Chemoinformaics analysis of 9-(1,3-BENZODIOXOL-5-YL)-5-METHOXY-8H-[2]BENZOFURO[6,5-F][1,3]BENZODIOXOL-6-ONE
Molecular Weight | 378.336 | nRot | 2 |
Heavy Atom Molecular Weight | 364.224 | nRig | 30 |
Exact Molecular Weight | 378.074 | nRing | 6 |
Solubility: LogS | -6.621 | nHRing | 3 |
Solubility: LogP | 4.35 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 50.0191 |
nHD | 0 | BPOL | 25.3289 |
QED | 0.631 |
Synth | 2.704 |
Natural Product Likeliness | 0.866 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.085 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -5.227 |
MDCK | 0.0000588 |
BBB | 0.06 |
PPB | 0.940141 |
VDSS | 0.686 |
FU | 0.010322 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.202 |
CYP2c19-inh | 0.981 |
CYP2c19-sub | 0.092 |
CYP2c9-inh | 0.857 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.87 |
CYP2d6-sub | 0.925 |
CYP3a4-inh | 0.901 |
CYP3a4-sub | 0.114 |
CL | 14.333 |
T12 | 0.112 |
hERG | 0.087 |
Ames | 0.841 |
ROA | 0.049 |
SkinSen | 0.204 |
Carcinogencity | 0.941 |
EI | 0.121 |
Respiratory | 0.428 |
NR-Aromatase | 0.278 |
Antiviral | Yes |
Prediction | 0.71575 |