Chemoinformaics analysis of hexacosaenoic acid
Molecular Weight | 396.7 | nRot | 24 |
Heavy Atom Molecular Weight | 344.284 | nRig | 1 |
Exact Molecular Weight | 396.397 | nRing | 0 |
Solubility: LogS | -6.91 | nHRing | 0 |
Solubility: LogP | 10.758 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 79.6972 |
nHD | 1 | BPOL | 53.0348 |
QED | 0.165 |
Synth | 1.676 |
Natural Product Likeliness | 0.248 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.235 |
MDCK | 0.00000779 |
BBB | 0.005 |
PPB | 0.988685 |
VDSS | 1.911 |
FU | 0.00607406 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.145 |
CYP2c19-inh | 0.18 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.996 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.022 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.006 |
CL | 2.844 |
T12 | 0.156 |
hERG | 0.264 |
Ames | 0.005 |
ROA | 0.01 |
SkinSen | 0.962 |
Carcinogencity | 0.026 |
EI | 0.916 |
Respiratory | 0.788 |
NR-Aromatase | 0.108 |
Antiviral | No |
Prediction | 0.591397 |