Chemoinformaics analysis of Octanoate
Molecular Weight | 143.206 | nRot | 6 |
Heavy Atom Molecular Weight | 128.086 | nRig | 26 |
Exact Molecular Weight | 143.108 | nRing | 0 |
Solubility: LogS | -3.986 | nHRing | 0 |
Solubility: LogP | 3.534 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | 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 | 15 | 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 | 2 | APOL | 24.9659 |
nHD | 0 | BPOL | 16.7841 |
QED | 0.856 |
Synth | 4.063 |
Natural Product Likeliness | 1.897 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.16 |
Pgp-sub | 0.067 |
HIA | 0.003 |
CACO-2 | -4.914 |
MDCK | 0.0000253 |
BBB | 0.992 |
PPB | 0.923006 |
VDSS | 2.045 |
FU | 0.0888844 |
CYP1A2-inh | 0.808 |
CYP1A2-sub | 0.883 |
CYP2c19-inh | 0.926 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.682 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.96 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.958 |
CYP3a4-sub | 0.926 |
CL | 18.297 |
T12 | 0.299 |
hERG | 0.302 |
Ames | 0.344 |
ROA | 0.561 |
SkinSen | 0.061 |
Carcinogencity | 0.885 |
EI | 0.029 |
Respiratory | 0.671 |
NR-Aromatase | 0.033 |
Antiviral | No |
Prediction | 0.955414 |