Chemoinformaics analysis of 2-Methylbutyl 2-methylbutyrate
Molecular Weight | 172.268 | nRot | 5 |
Heavy Atom Molecular Weight | 152.108 | nRig | 1 |
Exact Molecular Weight | 172.146 | nRing | 0 |
Solubility: LogS | -2.544 | nHRing | 0 |
Solubility: LogP | 3.475 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 31.6399 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.596 |
Synth | 2.907 |
Natural Product Likeliness | 0.842 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.363 |
MDCK | 0.0000246 |
BBB | 0.978 |
PPB | 0.578881 |
VDSS | 1.11 |
FU | 0.416259 |
CYP1A2-inh | 0.823 |
CYP1A2-sub | 0.475 |
CYP2c19-inh | 0.295 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.233 |
CYP2c9-sub | 0.175 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.347 |
CL | 10.663 |
T12 | 0.617 |
hERG | 0.022 |
Ames | 0.014 |
ROA | 0.062 |
SkinSen | 0.752 |
Carcinogencity | 0.211 |
EI | 0.97 |
Respiratory | 0.698 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.916617 |