Chemoinformaics analysis of Oxirane, tetradecyl-
Molecular Weight | 240.431 | nRot | 13 |
Heavy Atom Molecular Weight | 208.175 | nRig | 3 |
Exact Molecular Weight | 240.245 | nRing | 1 |
Solubility: LogS | -6.526 | nHRing | 1 |
Solubility: LogP | 6.795 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 48.8594 |
nHD | 0 | BPOL | 33.8386 |
QED | 0.307 |
Synth | 2.356 |
Natural Product Likeliness | 0.652 |
NR-PPAR-gamma | 0.093 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.735 |
MDCK | 0.000017 |
BBB | 0.133 |
PPB | 0.976623 |
VDSS | 1.62 |
FU | 0.0168748 |
CYP1A2-inh | 0.34 |
CYP1A2-sub | 0.221 |
CYP2c19-inh | 0.348 |
CYP2c19-sub | 0.077 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.793 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.064 |
CL | 4.314 |
T12 | 0.098 |
hERG | 0.263 |
Ames | 0.019 |
ROA | 0.023 |
SkinSen | 0.964 |
Carcinogencity | 0.095 |
EI | 0.991 |
Respiratory | 0.716 |
NR-Aromatase | 0.71 |
Antiviral | Yes |
Prediction | 0.69497 |