Chemoinformaics analysis of PERSICARIN
Molecular Weight | 396.329 | nRot | 4 |
Heavy Atom Molecular Weight | 384.233 | nRig | 20 |
Exact Molecular Weight | 396.015 | nRing | 3 |
Solubility: LogS | -2.784 | nHRing | 1 |
Solubility: LogP | 0.81 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 45.6415 |
nHD | 4 | BPOL | 24.7705 |
QED | 0.478 |
Synth | 2.68 |
Natural Product Likeliness | 1.497 |
NR-PPAR-gamma | 0.634 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.062 |
Pgp-sub | 0.002 |
HIA | 0.547 |
CACO-2 | -5.194 |
MDCK | 0.0000118 |
BBB | 0.002 |
PPB | 0.97044 |
VDSS | 0.357 |
FU | 0.0212421 |
CYP1A2-inh | 0.804 |
CYP1A2-sub | 0.866 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.532 |
CYP2c9-sub | 0.85 |
CYP2d6-inh | 0.312 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.046 |
CL | 2.704 |
T12 | 0.805 |
hERG | 0.033 |
Ames | 0.084 |
ROA | 0.091 |
SkinSen | 0.137 |
Carcinogencity | 0.183 |
EI | 0.912 |
Respiratory | 0.503 |
NR-Aromatase | 0.163 |
Antiviral | Yes |
Prediction | 0.759131 |