Chemoinformaics analysis of HEXACOSANOATE
Molecular Weight | 395.692 | nRot | 24 |
Heavy Atom Molecular Weight | 344.284 | nRig | 24 |
Exact Molecular Weight | 395.389 | nRing | 0 |
Solubility: LogS | -3.905 | nHRing | 0 |
Solubility: LogP | 4.001 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | 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 | 51 | 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 | 2 | APOL | 79.0304 |
nHD | 0 | BPOL | 52.8996 |
QED | 0.8 |
Synth | 3.533 |
Natural Product Likeliness | 0.894 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0.018 |
HIA | 0.005 |
CACO-2 | -4.776 |
MDCK | 0.0000205 |
BBB | 0.998 |
PPB | 0.883298 |
VDSS | 1.669 |
FU | 0.119523 |
CYP1A2-inh | 0.208 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.16 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.114 |
CYP2d6-inh | 0.913 |
CYP2d6-sub | 0.818 |
CYP3a4-inh | 0.747 |
CYP3a4-sub | 0.788 |
CL | 6.046 |
T12 | 0.194 |
hERG | 0.676 |
Ames | 0.584 |
ROA | 0.323 |
SkinSen | 0.085 |
Carcinogencity | 0.75 |
EI | 0.009 |
Respiratory | 0.591 |
NR-Aromatase | 0.918 |
Antiviral | No |
Prediction | 0.579397 |