Chemoinformaics analysis of punicic acid-(cis-9,trans-11,cis-13-octadecatrienoic acid)
Molecular Weight | 278.436 | nRot | 13 |
Heavy Atom Molecular Weight | 248.196 | nRig | 4 |
Exact Molecular Weight | 278.225 | nRing | 0 |
Solubility: LogS | -4.186 | nHRing | 0 |
Solubility: LogP | 5.31 | 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 | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -4.826 |
MDCK | 0.0000403 |
BBB | 0.039 |
PPB | 0.992594 |
VDSS | 0.286 |
FU | 0.0154585 |
CYP1A2-inh | 0.626 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.231 |
CYP2c19-sub | 0.647 |
CYP2c9-inh | 0.302 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.325 |
CYP2d6-sub | 0.276 |
CYP3a4-inh | 0.488 |
CYP3a4-sub | 0.089 |
CL | 4.689 |
T12 | 0.688 |
hERG | 0.079 |
Ames | 0.013 |
ROA | 0.173 |
SkinSen | 0.94 |
Carcinogencity | 0.192 |
EI | 0.919 |
Respiratory | 0.957 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.591874 |