Chemoinformaics analysis of cis-11-Eicosenoic acid
Molecular Weight | 310.522 | nRot | 17 |
Heavy Atom Molecular Weight | 272.218 | nRig | 14 |
Exact Molecular Weight | 310.287 | nRing | 0 |
Solubility: LogS | -2.686 | nHRing | 0 |
Solubility: LogP | 2.243 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 1 | APOL | 60.3421 |
nHD | 1 | BPOL | 38.9899 |
QED | 0.816 |
Synth | 3.31 |
Natural Product Likeliness | 0.81 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.959 |
Pgp-sub | 0.008 |
HIA | 0.016 |
CACO-2 | -4.663 |
MDCK | 0.0000454 |
BBB | 0.981 |
PPB | 0.864468 |
VDSS | 0.901 |
FU | 0.140843 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.225 |
CYP2c19-inh | 0.125 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.3 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.206 |
CL | 4.622 |
T12 | 0.707 |
hERG | 0.082 |
Ames | 0.009 |
ROA | 0.11 |
SkinSen | 0.582 |
Carcinogencity | 0.058 |
EI | 0.015 |
Respiratory | 0.125 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.564986 |