Chemoinformaics analysis of Cyclopropaneoctanoic acid-2-octyl-Methyl Ester
Molecular Weight | 310.522 | nRot | 15 |
Heavy Atom Molecular Weight | 272.218 | nRig | 4 |
Exact Molecular Weight | 310.287 | nRing | 1 |
Solubility: LogS | -6.89 | nHRing | 0 |
Solubility: LogP | 7.497 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 2 | APOL | 60.3421 |
nHD | 0 | BPOL | 40.7259 |
QED | 0.263 |
Synth | 2.896 |
Natural Product Likeliness | 0.818 |
NR-PPAR-gamma | 0.039 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.781 |
MDCK | 0.0000159 |
BBB | 0.159 |
PPB | 0.97346 |
VDSS | 2.587 |
FU | 0.0113406 |
CYP1A2-inh | 0.32 |
CYP1A2-sub | 0.218 |
CYP2c19-inh | 0.372 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.267 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.131 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.703 |
CYP3a4-sub | 0.119 |
CL | 5.999 |
T12 | 0.202 |
hERG | 0.256 |
Ames | 0.005 |
ROA | 0.012 |
SkinSen | 0.962 |
Carcinogencity | 0.048 |
EI | 0.943 |
Respiratory | 0.871 |
NR-Aromatase | 0.05 |
Antiviral | Yes |
Prediction | 0.589173 |