Chemoinformaics analysis of PROCYANIDIN-E
Molecular Weight | 1443.29 | nRot | 9 |
Heavy Atom Molecular Weight | 1380.8 | nRig | 85 |
Exact Molecular Weight | 1442.33 | nRing | 15 |
Solubility: LogS | -3.768 | nHRing | 5 |
Solubility: LogP | 3.684 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 10 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 167 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 105 | No. of Aromatic Carbocycles | 10 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 75 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 60 |
No. of Oxygen atom | 30 | No. of Arom Bond | 60 |
nHA | 30 | APOL | 190.651 |
nHD | 25 | BPOL | 70.8788 |
QED | 0.063 |
Synth | 6.935 |
Natural Product Likeliness | 0.792 |
NR-PPAR-gamma | 0.583 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.407 |
MDCK | 0.000000712 |
BBB | 0 |
PPB | 0.803614 |
VDSS | -0.178 |
FU | 0.38749 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.022 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.921 |
CL | 10.248 |
T12 | 0.113 |
hERG | 0.001 |
Ames | 0.07 |
ROA | 0.979 |
SkinSen | 0.977 |
Carcinogencity | 0.002 |
EI | 0.949 |
Respiratory | 0 |
NR-Aromatase | 0.182 |
Antiviral | Yes |
Prediction | 0.765802 |