Chemoinformaics analysis of Isocoreopsin
Molecular Weight | 434.397 | nRot | 4 |
Heavy Atom Molecular Weight | 412.221 | nRig | 24 |
Exact Molecular Weight | 434.121 | nRing | 4 |
Solubility: LogS | -3.881 | nHRing | 2 |
Solubility: LogP | -0.319 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 57.7594 |
nHD | 6 | BPOL | 28.1466 |
QED | 0.36 |
Synth | 3.99 |
Natural Product Likeliness | 1.929 |
NR-PPAR-gamma | 0.894 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.323 |
HIA | 0.843 |
CACO-2 | -6.328 |
MDCK | 0.0000255 |
BBB | 0.667 |
PPB | 0.846963 |
VDSS | 0.557 |
FU | 0.165366 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.53 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.281 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.135 |
CL | 8.431 |
T12 | 0.442 |
hERG | 0.012 |
Ames | 0.614 |
ROA | 0.355 |
SkinSen | 0.17 |
Carcinogencity | 0.92 |
EI | 0.023 |
Respiratory | 0.044 |
NR-Aromatase | 0.51 |
Antiviral | Yes |
Prediction | 0.75357 |