Chemoinformaics analysis of 2-(3,4-DIHYDROXYPHENYL)-3,5-DIHYDROXY-7-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXYCHROMEN-4-ONE
Molecular Weight | 448.38 | nRot | 3 |
Heavy Atom Molecular Weight | 428.22 | nRig | 24 |
Exact Molecular Weight | 448.101 | nRing | 4 |
Solubility: LogS | -4.05 | nHRing | 2 |
Solubility: LogP | 1.037 | 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 | 0.276 |
Synth | 4.018 |
Natural Product Likeliness | 2.095 |
NR-PPAR-gamma | 0.968 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.667 |
HIA | 0.572 |
CACO-2 | -6.193 |
MDCK | 0.00000875 |
BBB | 0.006 |
PPB | 0.917635 |
VDSS | 0.785 |
FU | 0.0941499 |
CYP1A2-inh | 0.101 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.232 |
CYP2d6-inh | 0.105 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.016 |
CL | 4.738 |
T12 | 0.754 |
hERG | 0.013 |
Ames | 0.843 |
ROA | 0.063 |
SkinSen | 0.189 |
Carcinogencity | 0.452 |
EI | 0.132 |
Respiratory | 0.049 |
NR-Aromatase | 0.938 |
Antiviral | Yes |
Prediction | 0.939617 |