Chemoinformaics analysis of Hexadecanoic acid, ethyl ester
Molecular Weight | 284.484 | nRot | 15 |
Heavy Atom Molecular Weight | 248.196 | nRig | 1 |
Exact Molecular Weight | 284.272 | nRing | 0 |
Solubility: LogS | -6.767 | nHRing | 0 |
Solubility: LogP | 7.448 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 55.6685 |
nHD | 0 | BPOL | 38.7195 |
QED | 0.271 |
Synth | 1.756 |
Natural Product Likeliness | 0.122 |
NR-PPAR-gamma | 0.136 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.764 |
MDCK | 0.0000167 |
BBB | 0.139 |
PPB | 0.97491 |
VDSS | 2.175 |
FU | 0.0150832 |
CYP1A2-inh | 0.553 |
CYP1A2-sub | 0.19 |
CYP2c19-inh | 0.488 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.247 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.185 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.339 |
CYP3a4-sub | 0.069 |
CL | 4.647 |
T12 | 0.232 |
hERG | 0.249 |
Ames | 0.005 |
ROA | 0.035 |
SkinSen | 0.955 |
Carcinogencity | 0.059 |
EI | 0.967 |
Respiratory | 0.901 |
NR-Aromatase | 0.062 |
Antiviral | Yes |
Prediction | 0.735896 |