Chemoinformaics analysis of Hexacosanoic acid
Molecular Weight | 396.7 | nRot | 24 |
Heavy Atom Molecular Weight | 344.284 | nRig | 23 |
Exact Molecular Weight | 396.397 | nRing | 0 |
Solubility: LogS | -2.263 | nHRing | 0 |
Solubility: LogP | 3.418 | 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 | 0.87 |
Synth | 3.876 |
Natural Product Likeliness | 1.386 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.07 |
Pgp-sub | 0.941 |
HIA | 0.008 |
CACO-2 | -4.736 |
MDCK | 0.0000171 |
BBB | 0.988 |
PPB | 0.777071 |
VDSS | 4.084 |
FU | 0.231566 |
CYP1A2-inh | 0.088 |
CYP1A2-sub | 0.726 |
CYP2c19-inh | 0.104 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.1 |
CYP2d6-inh | 0.973 |
CYP2d6-sub | 0.846 |
CYP3a4-inh | 0.247 |
CYP3a4-sub | 0.883 |
CL | 14.355 |
T12 | 0.131 |
hERG | 0.527 |
Ames | 0.198 |
ROA | 0.323 |
SkinSen | 0.059 |
Carcinogencity | 0.362 |
EI | 0.011 |
Respiratory | 0.805 |
NR-Aromatase | 0.917 |
Antiviral | No |
Prediction | 0.591397 |