Chemoinformaics analysis of PROCYANIDIN A4
Molecular Weight | 592.509 | nRot | 2 |
Heavy Atom Molecular Weight | 568.317 | nRig | 37 |
Exact Molecular Weight | 592.122 | nRing | 7 |
Solubility: LogS | -3.571 | nHRing | 3 |
Solubility: LogP | 1.99 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 13 | 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 | 13 | No. of Arom Bond | 24 |
nHA | 13 | APOL | 76.529 |
nHD | 10 | BPOL | 29.285 |
QED | 0.151 |
Synth | 5.475 |
Natural Product Likeliness | 2.238 |
NR-PPAR-gamma | 0.912 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.036 |
Pgp-sub | 0.001 |
HIA | 0.96 |
CACO-2 | -6.805 |
MDCK | 0.00000441 |
BBB | 0.002 |
PPB | 0.874266 |
VDSS | 0.444 |
FU | 0.0926046 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.22 |
CYP2c9-sub | 0.501 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.631 |
CL | 9.408 |
T12 | 0.52 |
hERG | 0.022 |
Ames | 0.298 |
ROA | 0.45 |
SkinSen | 0.962 |
Carcinogencity | 0.204 |
EI | 0.908 |
Respiratory | 0.031 |
NR-Aromatase | 0.602 |
Antiviral | Yes |
Prediction | 0.89829 |