Chemoinformaics analysis of Pachyrrhizin
Molecular Weight | 336.299 | nRot | 2 |
Heavy Atom Molecular Weight | 324.203 | nRig | 26 |
Exact Molecular Weight | 336.063 | nRing | 5 |
Solubility: LogS | -6.86 | nHRing | 3 |
Solubility: LogP | 3.879 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 6 | No. of Arom Bond | 21 |
nHA | 6 | APOL | 44.5435 |
nHD | 0 | BPOL | 21.5865 |
QED | 0.516 |
Synth | 2.579 |
Natural Product Likeliness | 0.733 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.167 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.846 |
MDCK | 0.0000691 |
BBB | 0.02 |
PPB | 0.947641 |
VDSS | 0.536 |
FU | 0.0537602 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.476 |
CYP2c19-inh | 0.971 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.815 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.924 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.937 |
CYP3a4-sub | 0.154 |
CL | 11.336 |
T12 | 0.25 |
hERG | 0.163 |
Ames | 0.06 |
ROA | 0.16 |
SkinSen | 0.153 |
Carcinogencity | 0.915 |
EI | 0.308 |
Respiratory | 0.43 |
NR-Aromatase | 0.514 |
Antiviral | Yes |
Prediction | 0.680421 |