Chemoinformaics analysis of holarrhetine
Molecular Weight | 454.699 | nRot | 4 |
Heavy Atom Molecular Weight | 408.331 | nRig | 26 |
Exact Molecular Weight | 454.356 | nRing | 5 |
Solubility: LogS | -5.033 | nHRing | 1 |
Solubility: LogP | 5.14 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 82.9065 |
nHD | 0 | BPOL | 52.1715 |
QED | 0.426 |
Synth | 5.371 |
Natural Product Likeliness | 2.528 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.556 |
Pgp-sub | 0.002 |
HIA | 0.024 |
CACO-2 | -4.831 |
MDCK | 0.0000069 |
BBB | 0.915 |
PPB | 0.732711 |
VDSS | 2.03 |
FU | 0.243988 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.987 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0.935 |
CYP2d6-sub | 0.925 |
CYP3a4-inh | 0.344 |
CYP3a4-sub | 0.895 |
CL | 23.175 |
T12 | 0.013 |
hERG | 0.495 |
Ames | 0.004 |
ROA | 0.138 |
SkinSen | 0.05 |
Carcinogencity | 0.235 |
EI | 0.006 |
Respiratory | 0.979 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.653765 |