Chemoinformaics analysis of 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Molecular Weight | 594.522 | nRot | 6 |
Heavy Atom Molecular Weight | 564.282 | nRig | 30 |
Exact Molecular Weight | 594.158 | nRing | 5 |
Solubility: LogS | -3.852 | nHRing | 3 |
Solubility: LogP | 0.442 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | 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 | 15 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 77.1238 |
nHD | 9 | BPOL | 39.6442 |
QED | 0.159 |
Synth | 4.675 |
Natural Product Likeliness | 2.173 |
NR-PPAR-gamma | 0.357 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.996 |
HIA | 0.825 |
CACO-2 | -6.404 |
MDCK | 0.0000217 |
BBB | 0.055 |
PPB | 0.866263 |
VDSS | 0.689 |
FU | 0.138484 |
CYP1A2-inh | 0.124 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.006 |
CL | 1.295 |
T12 | 0.693 |
hERG | 0.22 |
Ames | 0.809 |
ROA | 0.041 |
SkinSen | 0.842 |
Carcinogencity | 0.048 |
EI | 0.071 |
Respiratory | 0.025 |
NR-Aromatase | 0.92 |
Antiviral | Yes |
Prediction | 0.8322 |