Chemoinformaics analysis of Methyl octanoate
Molecular Weight | 158.241 | nRot | 6 |
Heavy Atom Molecular Weight | 140.097 | nRig | 25 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -3.485 | nHRing | 0 |
Solubility: LogP | 2.525 | 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 | 0.877 |
Synth | 4.165 |
Natural Product Likeliness | 1.535 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.102 |
Pgp-sub | 0.943 |
HIA | 0.003 |
CACO-2 | -4.825 |
MDCK | 0.0000256 |
BBB | 0.994 |
PPB | 0.768175 |
VDSS | 3.014 |
FU | 0.17927 |
CYP1A2-inh | 0.37 |
CYP1A2-sub | 0.904 |
CYP2c19-inh | 0.335 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.78 |
CYP2d6-inh | 0.959 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.943 |
CYP3a4-sub | 0.93 |
CL | 8.089 |
T12 | 0.303 |
hERG | 0.424 |
Ames | 0.211 |
ROA | 0.562 |
SkinSen | 0.155 |
Carcinogencity | 0.659 |
EI | 0.009 |
Respiratory | 0.925 |
NR-Aromatase | 0.058 |
Antiviral | No |
Prediction | 0.95098 |