Chemoinformaics analysis of (-)-Dehydrodicatechin A
Molecular Weight | 576.51 | nRot | 1 |
Heavy Atom Molecular Weight | 552.318 | nRig | 41 |
Exact Molecular Weight | 576.127 | nRing | 8 |
Solubility: LogS | -4.301 | nHRing | 4 |
Solubility: LogP | 2.295 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 12 | No. of Arom Bond | 18 |
nHA | 12 | APOL | 75.727 |
nHD | 7 | BPOL | 31.889 |
QED | 0.208 |
Synth | 6.239 |
Natural Product Likeliness | 2.268 |
NR-PPAR-gamma | 0.958 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.055 |
Pgp-sub | 0.002 |
HIA | 0.873 |
CACO-2 | -6.406 |
MDCK | 0.00000588 |
BBB | 0.012 |
PPB | 0.931884 |
VDSS | 0.482 |
FU | 0.0630567 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.881 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.319 |
CYP2c9-sub | 0.436 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.359 |
CYP3a4-sub | 0.762 |
CL | 16.479 |
T12 | 0.445 |
hERG | 0.059 |
Ames | 0.459 |
ROA | 0.901 |
SkinSen | 0.961 |
Carcinogencity | 0.251 |
EI | 0.772 |
Respiratory | 0.034 |
NR-Aromatase | 0.786 |
Antiviral | Yes |
Prediction | 0.798867 |