Chemoinformaics analysis of 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one
Molecular Weight | 476.434 | nRot | 5 |
Heavy Atom Molecular Weight | 452.242 | nRig | 24 |
Exact Molecular Weight | 476.132 | nRing | 4 |
Solubility: LogS | -3.581 | nHRing | 1 |
Solubility: LogP | 1.189 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 63.235 |
nHD | 7 | BPOL | 30.153 |
QED | 0.27 |
Synth | 4.109 |
Natural Product Likeliness | 2.082 |
NR-PPAR-gamma | 0.24 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0.983 |
HIA | 0.671 |
CACO-2 | -6.171 |
MDCK | 0.00000736 |
BBB | 0.01 |
PPB | 0.907687 |
VDSS | 0.957 |
FU | 0.114528 |
CYP1A2-inh | 0.479 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.217 |
CYP2c9-sub | 0.653 |
CYP2d6-inh | 0.353 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.037 |
CL | 7.492 |
T12 | 0.9 |
hERG | 0.115 |
Ames | 0.599 |
ROA | 0.064 |
SkinSen | 0.517 |
Carcinogencity | 0.025 |
EI | 0.171 |
Respiratory | 0.038 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.925521 |