Chemoinformaics analysis of Cyclooctanepentanoic Acid
Molecular Weight | 212.333 | nRot | 5 |
Heavy Atom Molecular Weight | 188.141 | nRig | 9 |
Exact Molecular Weight | 212.178 | nRing | 1 |
Solubility: LogS | -3.704 | nHRing | 0 |
Solubility: LogP | 4.773 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 39.317 |
nHD | 1 | BPOL | 24.945 |
QED | 0.699 |
Synth | 1.756 |
Natural Product Likeliness | 0.551 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.259 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.897 |
MDCK | 0.0000325 |
BBB | 0.288 |
PPB | 0.971238 |
VDSS | 0.375 |
FU | 0.0106552 |
CYP1A2-inh | 0.145 |
CYP1A2-sub | 0.22 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.189 |
CYP2c9-inh | 0.279 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.033 |
CL | 1.973 |
T12 | 0.699 |
hERG | 0.022 |
Ames | 0.006 |
ROA | 0.014 |
SkinSen | 0.795 |
Carcinogencity | 0.096 |
EI | 0.979 |
Respiratory | 0.735 |
NR-Aromatase | 0.034 |
Antiviral | Yes |
Prediction | 0.783135 |