Chemoinformaics analysis of Prodelphinidins
Molecular Weight | 610.524 | nRot | 3 |
Heavy Atom Molecular Weight | 584.316 | nRig | 34 |
Exact Molecular Weight | 610.132 | nRing | 6 |
Solubility: LogS | -3.823 | nHRing | 2 |
Solubility: LogP | 1.331 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 4 |
nHetero | 14 | 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 | 14 | No. of Arom Bond | 24 |
nHA | 14 | APOL | 78.6646 |
nHD | 12 | BPOL | 29.5554 |
QED | 0.149 |
Synth | 4.73 |
Natural Product Likeliness | 1.878 |
NR-PPAR-gamma | 0.892 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.021 |
Pgp-sub | 0 |
HIA | 0.986 |
CACO-2 | -6.943 |
MDCK | 0.00000394 |
BBB | 0.003 |
PPB | 0.822854 |
VDSS | 0.556 |
FU | 0.161092 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.269 |
CYP2c9-sub | 0.314 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.22 |
CL | 12.038 |
T12 | 0.689 |
hERG | 0.049 |
Ames | 0.12 |
ROA | 0.127 |
SkinSen | 0.976 |
Carcinogencity | 0.013 |
EI | 0.91 |
Respiratory | 0.016 |
NR-Aromatase | 0.59 |
Antiviral | Yes |
Prediction | 0.820642 |