Chemoinformaics analysis of Proanthocyanidin
Molecular Weight | 592.553 | nRot | 4 |
Heavy Atom Molecular Weight | 564.329 | nRig | 34 |
Exact Molecular Weight | 592.158 | nRing | 6 |
Solubility: LogS | -3.888 | nHRing | 2 |
Solubility: LogP | 2.252 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 12 | No. of Arom Bond | 24 |
nHA | 12 | APOL | 80.0642 |
nHD | 9 | BPOL | 33.2978 |
QED | 0.167 |
Synth | 4.554 |
Natural Product Likeliness | 2.042 |
NR-PPAR-gamma | 0.937 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.031 |
Pgp-sub | 0.001 |
HIA | 0.801 |
CACO-2 | -6.715 |
MDCK | 0.00000463 |
BBB | 0.007 |
PPB | 0.916216 |
VDSS | 0.499 |
FU | 0.0761832 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.33 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.555 |
CYP2c9-sub | 0.965 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.236 |
CYP3a4-inh | 0.151 |
CYP3a4-sub | 0.726 |
CL | 9.721 |
T12 | 0.49 |
hERG | 0.065 |
Ames | 0.17 |
ROA | 0.624 |
SkinSen | 0.937 |
Carcinogencity | 0.02 |
EI | 0.881 |
Respiratory | 0.037 |
NR-Aromatase | 0.79 |
Antiviral | Yes |
Prediction | 0.820926 |