Chemoinformaics analysis of Ethyl geranyl ether
Molecular Weight | 182.307 | nRot | 6 |
Heavy Atom Molecular Weight | 160.131 | nRig | 2 |
Exact Molecular Weight | 182.167 | nRing | 0 |
Solubility: LogS | -4.136 | nHRing | 0 |
Solubility: LogP | 4.151 | 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 | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.5114 |
nHD | 0 | BPOL | 23.8066 |
QED | 0.449 |
Synth | 2.64 |
Natural Product Likeliness | 2.048 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.816 |
Pgp-sub | 0.005 |
HIA | 0.004 |
CACO-2 | -4.437 |
MDCK | 0.000025 |
BBB | 0.794 |
PPB | 0.968152 |
VDSS | 1.861 |
FU | 0.0373095 |
CYP1A2-inh | 0.789 |
CYP1A2-sub | 0.231 |
CYP2c19-inh | 0.426 |
CYP2c19-sub | 0.656 |
CYP2c9-inh | 0.184 |
CYP2c9-sub | 0.199 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.226 |
CL | 9.173 |
T12 | 0.439 |
hERG | 0.016 |
Ames | 0.002 |
ROA | 0.005 |
SkinSen | 0.929 |
Carcinogencity | 0.058 |
EI | 0.912 |
Respiratory | 0.012 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.634579 |