Chemoinformaics analysis of Octanoic acid
Molecular Weight | 144.214 | nRot | 6 |
Heavy Atom Molecular Weight | 128.086 | nRig | 25 |
Exact Molecular Weight | 144.115 | nRing | 0 |
Solubility: LogS | -3.553 | nHRing | 0 |
Solubility: LogP | 2.378 | 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 | 0.816 |
Synth | 4.286 |
Natural Product Likeliness | 1.86 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.66 |
HIA | 0.004 |
CACO-2 | -4.806 |
MDCK | 0.0000177 |
BBB | 0.992 |
PPB | 0.785548 |
VDSS | 2.653 |
FU | 0.156934 |
CYP1A2-inh | 0.624 |
CYP1A2-sub | 0.784 |
CYP2c19-inh | 0.345 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.763 |
CYP2d6-inh | 0.965 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.917 |
CYP3a4-sub | 0.919 |
CL | 13.087 |
T12 | 0.348 |
hERG | 0.449 |
Ames | 0.487 |
ROA | 0.465 |
SkinSen | 0.511 |
Carcinogencity | 0.687 |
EI | 0.01 |
Respiratory | 0.856 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.945148 |