Chemoinformaics analysis of (2R,3S,4S)-2-(3,4,5-TRIHYDROXYPHENYL)-3,4-DIHYDRO-2H-CHROMENE-3,4,5,7-TETROL
Molecular Weight | 322.269 | nRot | 1 |
Heavy Atom Molecular Weight | 308.157 | nRig | 17 |
Exact Molecular Weight | 322.069 | nRing | 3 |
Solubility: LogS | -5.373 | nHRing | 1 |
Solubility: LogP | 6.53 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 40.8011 |
nHD | 7 | BPOL | 15.7809 |
QED | 0.094 |
Synth | 4.698 |
Natural Product Likeliness | 1.599 |
NR-PPAR-gamma | 0.906 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.076 |
Pgp-sub | 0.061 |
HIA | 0.073 |
CACO-2 | -4.982 |
MDCK | 0.00000782 |
BBB | 0.009 |
PPB | 0.975285 |
VDSS | 1.244 |
FU | 0.015223 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.431 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.231 |
CYP3a4-inh | 0.271 |
CYP3a4-sub | 0.073 |
CL | 7.686 |
T12 | 0.049 |
hERG | 0.182 |
Ames | 0.11 |
ROA | 0.056 |
SkinSen | 0.958 |
Carcinogencity | 0.049 |
EI | 0.015 |
Respiratory | 0.838 |
NR-Aromatase | 0.857 |
Antiviral | Yes |
Prediction | 0.825062 |