Chemoinformaics analysis of 9-(1,3-BENZODIOXOL-5-YL)-4-[(2S,3R,4R,5S,6R)-3,4-DIHYDROXY-5-[(2S,3R,4S,5R)-5-HYDROXY-3,4-DIMETHOXYOXAN-2-YL]OXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-6,7-DIMETHOXY-3H-BENZO[F][2]BENZOFURAN-1-ONE
Molecular Weight | 702.662 | nRot | 10 |
Heavy Atom Molecular Weight | 664.358 | nRig | 38 |
Exact Molecular Weight | 702.216 | nRing | 7 |
Solubility: LogS | -4.431 | nHRing | 4 |
Solubility: LogP | 1.227 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 3 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 34 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 16 | APOL | 94.9501 |
nHD | 4 | BPOL | 58.0859 |
QED | 0.217 |
Synth | 4.95 |
Natural Product Likeliness | 1.572 |
NR-PPAR-gamma | 0.092 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.111 |
Pgp-sub | 0.991 |
HIA | 0.091 |
CACO-2 | -6.066 |
MDCK | 0.0000577 |
BBB | 0.162 |
PPB | 0.750184 |
VDSS | 0.487 |
FU | 0.0787012 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.255 |
CYP3a4-inh | 0.545 |
CYP3a4-sub | 0.228 |
CL | 2.147 |
T12 | 0.047 |
hERG | 0.14 |
Ames | 0.724 |
ROA | 0.027 |
SkinSen | 0.013 |
Carcinogencity | 0.806 |
EI | 0.006 |
Respiratory | 0.037 |
NR-Aromatase | 0.753 |
Antiviral | Yes |
Prediction | 0.892953 |