Chemoinformaics analysis of OCTANOIC-ACID-METHYL-ESTER
Molecular Weight | 144.214 | nRot | 6 |
Heavy Atom Molecular Weight | 128.086 | nRig | 1 |
Exact Molecular Weight | 144.115 | nRing | 0 |
Solubility: LogS | -2.334 | nHRing | 0 |
Solubility: LogP | 2.85 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 1 | APOL | 25.6327 |
nHD | 1 | BPOL | 16.9193 |
QED | 0.581 |
Synth | 1.483 |
Natural Product Likeliness | 0.694 |
NR-PPAR-gamma | 0.865 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.782 |
MDCK | 0.0000297 |
BBB | 0.87 |
PPB | 0.891833 |
VDSS | 0.247 |
FU | 0.141753 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.541 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.651 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.965 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.04 |
CL | 3.966 |
T12 | 0.799 |
hERG | 0.015 |
Ames | 0.007 |
ROA | 0.108 |
SkinSen | 0.279 |
Carcinogencity | 0.193 |
EI | 0.99 |
Respiratory | 0.25 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.945148 |