Chemoinformaics analysis of Isoponcimarin
Molecular Weight | 330.38 | nRot | 6 |
Heavy Atom Molecular Weight | 308.204 | nRig | 16 |
Exact Molecular Weight | 330.147 | nRing | 3 |
Solubility: LogS | -3.933 | nHRing | 2 |
Solubility: LogP | 3.058 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 50.4094 |
nHD | 0 | BPOL | 29.0146 |
QED | 0.601 |
Synth | 3.304 |
Natural Product Likeliness | 1.638 |
NR-PPAR-gamma | 0.912 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.025 |
HIA | 0.007 |
CACO-2 | -4.732 |
MDCK | 0.0000287 |
BBB | 0.042 |
PPB | 0.946191 |
VDSS | 0.807 |
FU | 0.0419711 |
CYP1A2-inh | 0.483 |
CYP1A2-sub | 0.868 |
CYP2c19-inh | 0.375 |
CYP2c19-sub | 0.641 |
CYP2c9-inh | 0.493 |
CYP2c9-sub | 0.407 |
CYP2d6-inh | 0.102 |
CYP2d6-sub | 0.775 |
CYP3a4-inh | 0.154 |
CYP3a4-sub | 0.628 |
CL | 11.967 |
T12 | 0.615 |
hERG | 0.019 |
Ames | 0.467 |
ROA | 0.872 |
SkinSen | 0.132 |
Carcinogencity | 0.745 |
EI | 0.013 |
Respiratory | 0.501 |
NR-Aromatase | 0.901 |
Antiviral | Yes |
Prediction | 0.603384 |