Chemoinformaics analysis of Methyl 11,14,17,Eicosatrienoate
Molecular Weight | 320.517 | nRot | 15 |
Heavy Atom Molecular Weight | 284.229 | nRig | 4 |
Exact Molecular Weight | 320.272 | nRing | 0 |
Solubility: LogS | -6.56 | nHRing | 0 |
Solubility: LogP | 7.245 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | 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 | 36 | 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 | 60.6785 |
nHD | 0 | BPOL | 38.7195 |
QED | 0.195 |
Synth | 2.578 |
Natural Product Likeliness | 1.089 |
NR-PPAR-gamma | 0.452 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.034 |
HIA | 0.009 |
CACO-2 | -4.559 |
MDCK | 0.0000192 |
BBB | 0.228 |
PPB | 0.962225 |
VDSS | 2.624 |
FU | 0.0221175 |
CYP1A2-inh | 0.932 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.548 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.741 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.17 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.721 |
CYP3a4-sub | 0.063 |
CL | 8.575 |
T12 | 0.3 |
hERG | 0.021 |
Ames | 0.07 |
ROA | 0.004 |
SkinSen | 0.981 |
Carcinogencity | 0.626 |
EI | 0.957 |
Respiratory | 0.855 |
NR-Aromatase | 0.36 |
Antiviral | No |
Prediction | 0.590773 |