Chemoinformaics analysis of 2-Ethyl-2,3-epoxypropanol
Molecular Weight | 102.133 | nRot | 2 |
Heavy Atom Molecular Weight | 92.053 | nRig | 1 |
Exact Molecular Weight | 102.068 | nRing | 1 |
Solubility: LogS | -7.045 | nHRing | 1 |
Solubility: LogP | 8.463 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 1 |
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 | 10 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 5 | 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 | 16.6219 |
nHD | 1 | BPOL | 11.7681 |
QED | 0.235 |
Synth | 1.819 |
Natural Product Likeliness | 0.598 |
NR-PPAR-gamma | 0.143 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.784 |
MDCK | 0.0000108 |
BBB | 0.201 |
PPB | 1.00095 |
VDSS | 2.927 |
FU | 0.0116948 |
CYP1A2-inh | 0.32 |
CYP1A2-sub | 0.191 |
CYP2c19-inh | 0.411 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.337 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.448 |
CYP3a4-sub | 0.059 |
CL | 4.356 |
T12 | 0.068 |
hERG | 0.143 |
Ames | 0.011 |
ROA | 0.028 |
SkinSen | 0.966 |
Carcinogencity | 0.058 |
EI | 0.959 |
Respiratory | 0.306 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.939276 |