Chemoinformaics analysis of 5-DODECENYL-ACETATE
Molecular Weight | 226.36 | nRot | 10 |
Heavy Atom Molecular Weight | 200.152 | nRig | 2 |
Exact Molecular Weight | 226.193 | nRing | 0 |
Solubility: LogS | -4.714 | nHRing | 0 |
Solubility: LogP | 5.236 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 42.3206 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.316 |
Synth | 2.092 |
Natural Product Likeliness | 1.119 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.012 |
HIA | 0.003 |
CACO-2 | -4.497 |
MDCK | 0.0000245 |
BBB | 0.592 |
PPB | 0.959187 |
VDSS | 1.188 |
FU | 0.0537945 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.19 |
CYP2c19-inh | 0.701 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.533 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.127 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.39 |
CYP3a4-sub | 0.111 |
CL | 4.015 |
T12 | 0.402 |
hERG | 0.109 |
Ames | 0.006 |
ROA | 0.014 |
SkinSen | 0.958 |
Carcinogencity | 0.241 |
EI | 0.985 |
Respiratory | 0.22 |
NR-Aromatase | 0.047 |
Antiviral | Yes |
Prediction | 0.78799 |