Chemoinformaics analysis of 2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXY-8-[(2S,4R,5S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]CHROMEN-4-ONE
Molecular Weight | 462.407 | nRot | 4 |
Heavy Atom Molecular Weight | 440.231 | nRig | 24 |
Exact Molecular Weight | 462.116 | nRing | 4 |
Solubility: LogS | -3.72 | nHRing | 2 |
Solubility: LogP | 0.007 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | 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 | 60.2314 |
nHD | 7 | BPOL | 28.1466 |
QED | 0.26 |
Synth | 4.047 |
Natural Product Likeliness | 1.945 |
NR-PPAR-gamma | 0.91 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.961 |
HIA | 0.93 |
CACO-2 | -6.159 |
MDCK | 0.0000325 |
BBB | 0.075 |
PPB | 0.829891 |
VDSS | 1.042 |
FU | 0.178436 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.399 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.194 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.02 |
CL | 6.259 |
T12 | 0.686 |
hERG | 0.016 |
Ames | 0.801 |
ROA | 0.115 |
SkinSen | 0.131 |
Carcinogencity | 0.035 |
EI | 0.029 |
Respiratory | 0.048 |
NR-Aromatase | 0.944 |
Antiviral | Yes |
Prediction | 0.890501 |