Chemoinformaics analysis of 5-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-7-[(2S,4S,5S)-3,4,5-TRIHYDROXY-6-[[(2R,4S,5R)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXYMETHYL]OXAN-2-YL]OXYCHROMEN-4-ONE
Molecular Weight | 638.575 | nRot | 8 |
Heavy Atom Molecular Weight | 604.303 | nRig | 30 |
Exact Molecular Weight | 638.185 | nRing | 5 |
Solubility: LogS | -3.162 | nHRing | 3 |
Solubility: LogP | -0.168 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 16 | APOL | 83.933 |
nHD | 8 | BPOL | 47.129 |
QED | 0.146 |
Synth | 4.758 |
Natural Product Likeliness | 1.749 |
NR-PPAR-gamma | 0.967 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.996 |
HIA | 0.974 |
CACO-2 | -6.313 |
MDCK | 0.0000935 |
BBB | 0.205 |
PPB | 0.680023 |
VDSS | 0.546 |
FU | 0.287425 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.227 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.214 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.201 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.009 |
CL | 1.278 |
T12 | 0.302 |
hERG | 0.074 |
Ames | 0.712 |
ROA | 0.018 |
SkinSen | 0.029 |
Carcinogencity | 0.277 |
EI | 0.005 |
Respiratory | 0.039 |
NR-Aromatase | 0.891 |
Antiviral | Yes |
Prediction | 0.823214 |