Chemoinformaics analysis of 3-Ethoxy-1-propanol
Molecular Weight | 104.149 | nRot | 4 |
Heavy Atom Molecular Weight | 92.053 | nRig | 0 |
Exact Molecular Weight | 104.084 | nRing | 0 |
Solubility: LogS | 0.902 | nHRing | 0 |
Solubility: LogP | -0.029 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 17.9555 |
nHD | 1 | BPOL | 13.7745 |
QED | 0.523 |
Synth | 1.919 |
Natural Product Likeliness | 0.205 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.002 |
CACO-2 | -4.152 |
MDCK | 0.0000542 |
BBB | 0.644 |
PPB | 0.115416 |
VDSS | 0.876 |
FU | 0.837434 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.664 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.674 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.147 |
CL | 8.437 |
T12 | 0.806 |
hERG | 0.061 |
Ames | 0.052 |
ROA | 0.014 |
SkinSen | 0.604 |
Carcinogencity | 0.416 |
EI | 0.982 |
Respiratory | 0.023 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.943833 |