Chemoinformaics analysis of Esters
Molecular Weight | 414.674 | nRot | 7 |
Heavy Atom Molecular Weight | 368.306 | nRig | 21 |
Exact Molecular Weight | 414.35 | nRing | 4 |
Solubility: LogS | -7.105 | nHRing | 0 |
Solubility: LogP | 7.605 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 79.0365 |
nHD | 0 | BPOL | 48.7515 |
QED | 0.317 |
Synth | 4.39 |
Natural Product Likeliness | 2.383 |
NR-PPAR-gamma | 0.159 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.056 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.643 |
MDCK | 0.0000153 |
BBB | 0.921 |
PPB | 0.981547 |
VDSS | 2.741 |
FU | 0.0176419 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.278 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.669 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.338 |
CYP3a4-inh | 0.289 |
CYP3a4-sub | 0.35 |
CL | 9.858 |
T12 | 0.017 |
hERG | 0.02 |
Ames | 0.01 |
ROA | 0.018 |
SkinSen | 0.34 |
Carcinogencity | 0.262 |
EI | 0.01 |
Respiratory | 0.86 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.648255 |