Chemoinformaics analysis of eicosamonoenoic acid
Molecular Weight | 307.488 | nRot | 14 |
Heavy Atom Molecular Weight | 272.218 | nRig | 6 |
Exact Molecular Weight | 307.256 | nRing | 0 |
Solubility: LogS | -2.388 | nHRing | 0 |
Solubility: LogP | 1.295 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 55.0078 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.316 |
Synth | 4.651 |
Natural Product Likeliness | 0.816 |
NR-PPAR-gamma | 0.999 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.062 |
CACO-2 | -5.259 |
MDCK | 0.0000314 |
BBB | 0 |
PPB | 1.00244 |
VDSS | 1.009 |
FU | 0.00682793 |
CYP1A2-inh | 0.822 |
CYP1A2-sub | 0.923 |
CYP2c19-inh | 0.968 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.948 |
CYP2c9-sub | 0.996 |
CYP2d6-inh | 0.832 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.633 |
CYP3a4-sub | 0.167 |
CL | 1.629 |
T12 | 0.949 |
hERG | 0.009 |
Ames | 0.974 |
ROA | 0.015 |
SkinSen | 0.955 |
Carcinogencity | 0.954 |
EI | 0.102 |
Respiratory | 0.947 |
NR-Aromatase | 0.886 |
Antiviral | Yes |
Prediction | 0.629971 |