Chemoinformaics analysis of 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-8-[3,4,5-TRIHYDROXY-6-[[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYMETHYL]OXAN-2-YL]OXYCHROMEN-4-ONE
Molecular Weight | 626.52 | nRot | 7 |
Heavy Atom Molecular Weight | 596.28 | nRig | 14 |
Exact Molecular Weight | 626.148 | nRing | 5 |
Solubility: LogS | -4.598 | nHRing | 3 |
Solubility: LogP | 4.157 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 17 | No. of Arom Bond | 17 |
nHA | 17 | APOL | 78.7278 |
nHD | 11 | BPOL | 39.6442 |
QED | 0.482 |
Synth | 4.977 |
Natural Product Likeliness | 3.426 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.549 |
MDCK | 0.0000233 |
BBB | 0.669 |
PPB | 0.884385 |
VDSS | 1.633 |
FU | 0.062009 |
CYP1A2-inh | 0.123 |
CYP1A2-sub | 0.785 |
CYP2c19-inh | 0.151 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.221 |
CYP2c9-sub | 0.445 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.516 |
CYP3a4-sub | 0.716 |
CL | 18.133 |
T12 | 0.104 |
hERG | 0.045 |
Ames | 0.036 |
ROA | 0.069 |
SkinSen | 0.153 |
Carcinogencity | 0.745 |
EI | 0.1 |
Respiratory | 0.92 |
NR-Aromatase | 0.042 |
Antiviral | Yes |
Prediction | 0.822467 |