Chemoinformaics analysis of alpha-Eleostearic acid
Molecular Weight | 278.436 | nRot | 13 |
Heavy Atom Molecular Weight | 248.196 | nRig | 4 |
Exact Molecular Weight | 278.225 | nRing | 0 |
Solubility: LogS | -4.893 | nHRing | 0 |
Solubility: LogP | 6.031 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | 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 | 18 | 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 | 51.6678 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.348 |
Synth | 2.536 |
Natural Product Likeliness | 1.275 |
NR-PPAR-gamma | 0.415 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.061 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.853 |
MDCK | 0.0000222 |
BBB | 0.253 |
PPB | 0.981737 |
VDSS | 0.606 |
FU | 0.0141448 |
CYP1A2-inh | 0.125 |
CYP1A2-sub | 0.451 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.801 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.709 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.064 |
CL | 1.149 |
T12 | 0.764 |
hERG | 0.242 |
Ames | 0.408 |
ROA | 0.636 |
SkinSen | 0.985 |
Carcinogencity | 0.31 |
EI | 0.826 |
Respiratory | 0.919 |
NR-Aromatase | 0.617 |
Antiviral | Yes |
Prediction | 0.591874 |