Chemoinformaics analysis of PROCYANIDIN-D-1
Molecular Weight | 1155.04 | nRot | 7 |
Heavy Atom Molecular Weight | 1104.64 | nRig | 68 |
Exact Molecular Weight | 1154.27 | nRing | 12 |
Solubility: LogS | -3.96 | nHRing | 4 |
Solubility: LogP | 3.08 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 134 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 8 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 60 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 48 |
No. of Oxygen atom | 24 | No. of Arom Bond | 48 |
nHA | 24 | APOL | 152.788 |
nHD | 20 | BPOL | 57.1044 |
QED | 0.083 |
Synth | 6.127 |
Natural Product Likeliness | 0.99 |
NR-PPAR-gamma | 0.726 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.029 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.252 |
MDCK | 0.00000124 |
BBB | 0 |
PPB | 0.806399 |
VDSS | 0.021 |
FU | 0.244041 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.028 |
CYP2c9-inh | 0.084 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.901 |
CL | 10.736 |
T12 | 0.214 |
hERG | 0.002 |
Ames | 0.092 |
ROA | 0.941 |
SkinSen | 0.971 |
Carcinogencity | 0.004 |
EI | 0.937 |
Respiratory | 0.001 |
NR-Aromatase | 0.352 |
Antiviral | Yes |
Prediction | 0.745708 |