Chemoinformaics analysis of cis-13-Eicosenoic acid methyl ester
Molecular Weight | 324.549 | nRot | 17 |
Heavy Atom Molecular Weight | 284.229 | nRig | 2 |
Exact Molecular Weight | 324.303 | nRing | 0 |
Solubility: LogS | -6.911 | nHRing | 0 |
Solubility: LogP | 8.357 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 63.3457 |
nHD | 0 | BPOL | 42.7323 |
QED | 0.164 |
Synth | 2.099 |
Natural Product Likeliness | 0.664 |
NR-PPAR-gamma | 0.222 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.004 |
CACO-2 | -4.791 |
MDCK | 0.0000145 |
BBB | 0.113 |
PPB | 0.974917 |
VDSS | 3.52 |
FU | 0.0167255 |
CYP1A2-inh | 0.396 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.379 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.196 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.246 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.453 |
CYP3a4-sub | 0.044 |
CL | 5.33 |
T12 | 0.186 |
hERG | 0.292 |
Ames | 0.005 |
ROA | 0.01 |
SkinSen | 0.973 |
Carcinogencity | 0.086 |
EI | 0.954 |
Respiratory | 0.68 |
NR-Aromatase | 0.108 |
Antiviral | No |
Prediction | 0.590773 |