Chemoinformaics analysis of 5-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-7-METHOXY-8-[(2S,4R,5R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]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 | -3.839 | nHRing | 2 |
Solubility: LogP | 1.039 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | 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 | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 63.235 |
nHD | 6 | BPOL | 31.889 |
QED | 0.3 |
Synth | 3.991 |
Natural Product Likeliness | 1.84 |
NR-PPAR-gamma | 0.916 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.978 |
HIA | 0.914 |
CACO-2 | -5.975 |
MDCK | 0.0000331 |
BBB | 0.115 |
PPB | 0.762151 |
VDSS | 1.136 |
FU | 0.213092 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.303 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.126 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.637 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.236 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.042 |
CL | 6.071 |
T12 | 0.495 |
hERG | 0.01 |
Ames | 0.743 |
ROA | 0.08 |
SkinSen | 0.04 |
Carcinogencity | 0.034 |
EI | 0.009 |
Respiratory | 0.071 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.818312 |