Chemoinformaics analysis of bis (2-methyl propyl) ester
Molecular Weight | 624.043 | nRot | 14 |
Heavy Atom Molecular Weight | 589.771 | nRig | 20 |
Exact Molecular Weight | 623.188 | nRing | 3 |
Solubility: LogS | -3.82 | nHRing | 1 |
Solubility: LogP | 4.148 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 83.733 |
nHD | 2 | BPOL | 46.201 |
QED | 0.135 |
Synth | 4.212 |
Natural Product Likeliness | -0.345 |
NR-PPAR-gamma | 0.019 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.52 |
Pgp-sub | 0.023 |
HIA | 0.392 |
CACO-2 | -5.174 |
MDCK | 0.000321133 |
BBB | 0.035 |
PPB | 0.974092 |
VDSS | 0.671 |
FU | 0.0247836 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.078 |
CYP2c19-inh | 0.262 |
CYP2c19-sub | 0.702 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.128 |
CYP2d6-inh | 0.695 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.695 |
CYP3a4-sub | 0.901 |
CL | 3.459 |
T12 | 0.739 |
hERG | 0.815 |
Ames | 0.093 |
ROA | 0.24 |
SkinSen | 0.16 |
Carcinogencity | 0.482 |
EI | 0.005 |
Respiratory | 0.038 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.692395 |