Chemoinformaics analysis of 5-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-6-METHOXY-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYCHROMEN-4-ONE
Molecular Weight | 492.433 | nRot | 6 |
Heavy Atom Molecular Weight | 468.241 | nRig | 24 |
Exact Molecular Weight | 492.127 | nRing | 4 |
Solubility: LogS | -3.787 | nHRing | 2 |
Solubility: LogP | 0.487 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 64.037 |
nHD | 6 | BPOL | 33.625 |
QED | 0.272 |
Synth | 3.977 |
Natural Product Likeliness | 1.92 |
NR-PPAR-gamma | 0.943 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.964 |
HIA | 0.828 |
CACO-2 | -6.018 |
MDCK | 0.0000333 |
BBB | 0.195 |
PPB | 0.729024 |
VDSS | 0.919 |
FU | 0.246553 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.537 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.15 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.379 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.253 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.033 |
CL | 3.91 |
T12 | 0.577 |
hERG | 0.089 |
Ames | 0.639 |
ROA | 0.025 |
SkinSen | 0.055 |
Carcinogencity | 0.096 |
EI | 0.011 |
Respiratory | 0.038 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.929187 |