Chemoinformaics analysis of Eturunagarone
Molecular Weight | 579.599 | nRot | 8 |
Heavy Atom Molecular Weight | 542.303 | nRig | 1 |
Exact Molecular Weight | 579.232 | nRing | 4 |
Solubility: LogS | -3.06 | nHRing | 3 |
Solubility: LogP | 3.69 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 82.1553 |
nHD | 5 | BPOL | 49.2447 |
QED | 0.507 |
Synth | 1.811 |
Natural Product Likeliness | 0.857 |
NR-PPAR-gamma | 0.858 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.603 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.463 |
MDCK | 0.0000146 |
BBB | 0.995 |
PPB | 0.901445 |
VDSS | 0.923 |
FU | 0.0630336 |
CYP1A2-inh | 0.845 |
CYP1A2-sub | 0.85 |
CYP2c19-inh | 0.329 |
CYP2c19-sub | 0.304 |
CYP2c9-inh | 0.286 |
CYP2c9-sub | 0.844 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.499 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.128 |
CL | 7.467 |
T12 | 0.812 |
hERG | 0.056 |
Ames | 0.009 |
ROA | 0.044 |
SkinSen | 0.469 |
Carcinogencity | 0.051 |
EI | 0.968 |
Respiratory | 0.659 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.841963 |