Chemoinformaics analysis of Proanthocyanidins
Molecular Weight | 594.525 | nRot | 4 |
Heavy Atom Molecular Weight | 568.317 | nRig | 34 |
Exact Molecular Weight | 594.137 | nRing | 6 |
Solubility: LogS | -3.897 | nHRing | 2 |
Solubility: LogP | 1.845 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 13 | No. of Arom Bond | 24 |
nHA | 13 | APOL | 77.8626 |
nHD | 10 | BPOL | 31.2914 |
QED | 0.153 |
Synth | 4.768 |
Natural Product Likeliness | 1.71 |
NR-PPAR-gamma | 0.805 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.059 |
Pgp-sub | 0 |
HIA | 0.98 |
CACO-2 | -6.764 |
MDCK | 0.00000438 |
BBB | 0.013 |
PPB | 0.886303 |
VDSS | 0.365 |
FU | 0.0743237 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.437 |
CYP2c9-sub | 0.674 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.243 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.239 |
CL | 13.618 |
T12 | 0.774 |
hERG | 0.023 |
Ames | 0.269 |
ROA | 0.167 |
SkinSen | 0.968 |
Carcinogencity | 0.056 |
EI | 0.91 |
Respiratory | 0.021 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.84433 |