Chemoinformaics analysis of 1-Methylhexyl acetate
Molecular Weight | 158.241 | nRot | 5 |
Heavy Atom Molecular Weight | 140.097 | nRig | 2 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -1.371 | nHRing | 0 |
Solubility: LogP | 1.233 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 28.6363 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.581 |
Synth | 1.672 |
Natural Product Likeliness | -0.153 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.641 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.408 |
MDCK | 0.000112837 |
BBB | 0.959 |
PPB | 0.250039 |
VDSS | 0.479 |
FU | 0.696632 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.185 |
CYP2c19-inh | 0.752 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.166 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.305 |
CL | 10.774 |
T12 | 0.892 |
hERG | 0.091 |
Ames | 0.016 |
ROA | 0.006 |
SkinSen | 0.698 |
Carcinogencity | 0.072 |
EI | 0.968 |
Respiratory | 0.027 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.94798 |