Chemoinformaics analysis of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]OXYMETHYL]-3,4,5-TRIHYDROXYOXAN-2-YL]OXY-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)CHROMEN-4-ONE
Molecular Weight | 594.522 | nRot | 8 |
Heavy Atom Molecular Weight | 564.282 | nRig | 29 |
Exact Molecular Weight | 594.158 | nRing | 5 |
Solubility: LogS | -3.608 | nHRing | 3 |
Solubility: LogP | -0.362 | 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 | 8 | BPOL | 41.3802 |
QED | 0.148 |
Synth | 4.572 |
Natural Product Likeliness | 1.712 |
NR-PPAR-gamma | 0.91 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.989 |
HIA | 0.97 |
CACO-2 | -6.279 |
MDCK | 0.000081 |
BBB | 0.329 |
PPB | 0.73616 |
VDSS | 0.53 |
FU | 0.206998 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.062 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.196 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.01 |
CL | 1.415 |
T12 | 0.325 |
hERG | 0.056 |
Ames | 0.745 |
ROA | 0.022 |
SkinSen | 0.041 |
Carcinogencity | 0.737 |
EI | 0.009 |
Respiratory | 0.028 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.80503 |