Chemoinformaics analysis of PROCYANIDIN A1
Molecular Weight | 576.51 | nRot | 2 |
Heavy Atom Molecular Weight | 552.318 | nRig | 37 |
Exact Molecular Weight | 576.127 | nRing | 7 |
Solubility: LogS | -3.579 | nHRing | 3 |
Solubility: LogP | 2.397 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
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 | 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 | 75.727 |
nHD | 9 | BPOL | 29.285 |
QED | 0.158 |
Synth | 5.361 |
Natural Product Likeliness | 2.154 |
NR-PPAR-gamma | 0.924 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.044 |
Pgp-sub | 0.001 |
HIA | 0.938 |
CACO-2 | -6.666 |
MDCK | 0.00000455 |
BBB | 0.003 |
PPB | 0.904711 |
VDSS | 0.391 |
FU | 0.0652436 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.315 |
CYP2c9-sub | 0.788 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.129 |
CYP3a4-sub | 0.693 |
CL | 9.961 |
T12 | 0.444 |
hERG | 0.019 |
Ames | 0.391 |
ROA | 0.705 |
SkinSen | 0.945 |
Carcinogencity | 0.479 |
EI | 0.904 |
Respiratory | 0.037 |
NR-Aromatase | 0.678 |
Antiviral | Yes |
Prediction | 0.754319 |