Chemoinformaics analysis of Procyanidin B4
Molecular Weight | 578.526 | nRot | 3 |
Heavy Atom Molecular Weight | 552.318 | nRig | 34 |
Exact Molecular Weight | 578.142 | nRing | 6 |
Solubility: LogS | -4.35 | nHRing | 2 |
Solubility: LogP | 2.247 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | 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 | 12 | No. of Arom Bond | 24 |
nHA | 12 | APOL | 77.0606 |
nHD | 10 | BPOL | 29.5554 |
QED | 0.159 |
Synth | 4.519 |
Natural Product Likeliness | 1.929 |
NR-PPAR-gamma | 0.186 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.033 |
Pgp-sub | 0.001 |
HIA | 0.907 |
CACO-2 | -6.889 |
MDCK | 0.00000452 |
BBB | 0.004 |
PPB | 0.879726 |
VDSS | 0.405 |
FU | 0.0949074 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.606 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.215 |
CYP3a4-inh | 0.063 |
CYP3a4-sub | 0.223 |
CL | 14.29 |
T12 | 0.805 |
hERG | 0.084 |
Ames | 0.37 |
ROA | 0.479 |
SkinSen | 0.968 |
Carcinogencity | 0.042 |
EI | 0.923 |
Respiratory | 0.027 |
NR-Aromatase | 0.649 |
Antiviral | Yes |
Prediction | 0.798061 |