Chemoinformaics analysis of Ethyl 2-nonynoate
Molecular Weight | 182.263 | nRot | 5 |
Heavy Atom Molecular Weight | 164.119 | nRig | 2 |
Exact Molecular Weight | 182.131 | nRing | 0 |
Solubility: LogS | -3.762 | nHRing | 0 |
Solubility: LogP | 3.96 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 31.9763 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.282 |
Synth | 2.428 |
Natural Product Likeliness | 0.732 |
NR-PPAR-gamma | 0.056 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.039 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.139 |
MDCK | 0.0000296 |
BBB | 0.387 |
PPB | 0.967117 |
VDSS | 1.705 |
FU | 0.0162251 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.533 |
CYP2c19-inh | 0.891 |
CYP2c19-sub | 0.446 |
CYP2c9-inh | 0.821 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.22 |
CYP3a4-inh | 0.411 |
CYP3a4-sub | 0.109 |
CL | 8.343 |
T12 | 0.221 |
hERG | 0.039 |
Ames | 0.078 |
ROA | 0.046 |
SkinSen | 0.951 |
Carcinogencity | 0.442 |
EI | 0.984 |
Respiratory | 0.579 |
NR-Aromatase | 0.073 |
Antiviral | No |
Prediction | 0.802516 |