Chemoinformaics analysis of 5,7-dihydroxy-2-[4-hydroxy-3-[(2s,4s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Molecular Weight | 448.38 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 24 |
Exact Molecular Weight | 448.101 | nRing | 4 |
Solubility: LogS | -4.005 | nHRing | 2 |
Solubility: LogP | 0.696 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | 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 | 57.2279 |
nHD | 7 | BPOL | 26.1401 |
QED | 0.279 |
Synth | 3.934 |
Natural Product Likeliness | 2.076 |
NR-PPAR-gamma | 0.769 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.919 |
HIA | 0.729 |
CACO-2 | -6.195 |
MDCK | 0.0000134 |
BBB | 0.021 |
PPB | 0.900053 |
VDSS | 0.903 |
FU | 0.131013 |
CYP1A2-inh | 0.19 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.522 |
CYP2d6-inh | 0.166 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.016 |
CL | 3.575 |
T12 | 0.796 |
hERG | 0.09 |
Ames | 0.698 |
ROA | 0.02 |
SkinSen | 0.763 |
Carcinogencity | 0.06 |
EI | 0.06 |
Respiratory | 0.05 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.828969 |