Chemoinformaics analysis of Octanoic acid, 5-(acetyloxy)-, methyl ester
Molecular Weight | 216.277 | nRot | 7 |
Heavy Atom Molecular Weight | 196.117 | nRig | 1 |
Exact Molecular Weight | 216.136 | nRing | 0 |
Solubility: LogS | -4.283 | nHRing | 0 |
Solubility: LogP | 4.718 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 34.9139 |
nHD | 0 | BPOL | 25.2721 |
QED | 0.419 |
Synth | 1.691 |
Natural Product Likeliness | 0.533 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.078 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.556 |
MDCK | 0.000025 |
BBB | 0.944 |
PPB | 0.925964 |
VDSS | 1.045 |
FU | 0.107074 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.278 |
CYP2c19-inh | 0.704 |
CYP2c19-sub | 0.158 |
CYP2c9-inh | 0.415 |
CYP2c9-sub | 0.749 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.126 |
CL | 3.602 |
T12 | 0.428 |
hERG | 0.12 |
Ames | 0.007 |
ROA | 0.029 |
SkinSen | 0.932 |
Carcinogencity | 0.115 |
EI | 0.988 |
Respiratory | 0.46 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.573379 |