Chemoinformaics analysis of Isoethuliacoumarin A
Molecular Weight | 342.391 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 18 |
Exact Molecular Weight | 342.147 | nRing | 3 |
Solubility: LogS | -4.186 | nHRing | 2 |
Solubility: LogP | 3.671 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | 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 | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 52.0794 |
nHD | 2 | BPOL | 26.4106 |
QED | 0.918 |
Synth | 2.903 |
Natural Product Likeliness | 1.692 |
NR-PPAR-gamma | 0.643 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.742 |
MDCK | 0.0000151 |
BBB | 0.342 |
PPB | 0.978119 |
VDSS | 0.368 |
FU | 0.0151703 |
CYP1A2-inh | 0.326 |
CYP1A2-sub | 0.852 |
CYP2c19-inh | 0.925 |
CYP2c19-sub | 0.84 |
CYP2c9-inh | 0.875 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.291 |
CYP2d6-sub | 0.525 |
CYP3a4-inh | 0.598 |
CYP3a4-sub | 0.548 |
CL | 7.129 |
T12 | 0.132 |
hERG | 0.03 |
Ames | 0.022 |
ROA | 0.862 |
SkinSen | 0.896 |
Carcinogencity | 0.265 |
EI | 0.854 |
Respiratory | 0.404 |
NR-Aromatase | 0.54 |
Antiviral | Yes |
Prediction | 0.569253 |