Chemoinformaics analysis of Octacosanoic acid
Molecular Weight | 424.754 | nRot | 26 |
Heavy Atom Molecular Weight | 368.306 | nRig | 44 |
Exact Molecular Weight | 424.428 | nRing | 0 |
Solubility: LogS | -1.981 | nHRing | 0 |
Solubility: LogP | 0.266 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | 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 | 85.7044 |
nHD | 1 | BPOL | 57.0476 |
QED | 0.057 |
Synth | 6.94 |
Natural Product Likeliness | 1.769 |
NR-PPAR-gamma | 0.164 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.41 |
Pgp-sub | 0.042 |
HIA | 0.969 |
CACO-2 | -5.954 |
MDCK | 0.000479477 |
BBB | 0.108 |
PPB | 0.579807 |
VDSS | -0.275 |
FU | 0.0990624 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.123 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.033 |
CL | 0.309 |
T12 | 0.035 |
hERG | 0.038 |
Ames | 0.071 |
ROA | 0.969 |
SkinSen | 0.002 |
Carcinogencity | 0.042 |
EI | 0.001 |
Respiratory | 0.01 |
NR-Aromatase | 0.634 |
Antiviral | No |
Prediction | 0.616609 |