Chemoinformaics analysis of HEXYL 2-METHYLBUTANOATE
Molecular Weight | 186.295 | nRot | 7 |
Heavy Atom Molecular Weight | 164.119 | nRig | 1 |
Exact Molecular Weight | 186.162 | nRing | 0 |
Solubility: LogS | -3.75 | nHRing | 0 |
Solubility: LogP | 3.966 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 34.6434 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.451 |
Synth | 2.306 |
Natural Product Likeliness | 0.635 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.023 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.326 |
MDCK | 0.000023 |
BBB | 0.923 |
PPB | 0.760001 |
VDSS | 0.997 |
FU | 0.292433 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.758 |
CYP2c19-inh | 0.772 |
CYP2c19-sub | 0.698 |
CYP2c9-inh | 0.51 |
CYP2c9-sub | 0.44 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.173 |
CYP3a4-sub | 0.239 |
CL | 9.903 |
T12 | 0.379 |
hERG | 0.081 |
Ames | 0.006 |
ROA | 0.065 |
SkinSen | 0.755 |
Carcinogencity | 0.139 |
EI | 0.984 |
Respiratory | 0.607 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.681841 |