Chemoinformaics analysis of 1-Hexacosene
Molecular Weight | 364.702 | nRot | 23 |
Heavy Atom Molecular Weight | 312.286 | nRig | 24 |
Exact Molecular Weight | 364.407 | nRing | 0 |
Solubility: LogS | -3.935 | nHRing | 0 |
Solubility: LogP | 3.017 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 78.0932 |
nHD | 0 | BPOL | 52.1668 |
QED | 0.776 |
Synth | 4.769 |
Natural Product Likeliness | 1.664 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.105 |
Pgp-sub | 0.164 |
HIA | 0.003 |
CACO-2 | -4.86 |
MDCK | 0.0000224 |
BBB | 0.988 |
PPB | 0.468923 |
VDSS | 3.524 |
FU | 0.603721 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.712 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.171 |
CYP2d6-inh | 0.933 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.815 |
CYP3a4-sub | 0.767 |
CL | 6.081 |
T12 | 0.118 |
hERG | 0.38 |
Ames | 0.035 |
ROA | 0.883 |
SkinSen | 0.048 |
Carcinogencity | 0.716 |
EI | 0.016 |
Respiratory | 0.941 |
NR-Aromatase | 0.877 |
Antiviral | No |
Prediction | 0.597914 |