Chemoinformaics analysis of Hexadecyl
Molecular Weight | 225.44 | nRot | 13 |
Heavy Atom Molecular Weight | 192.176 | nRig | 0 |
Exact Molecular Weight | 225.258 | nRing | 0 |
Solubility: LogS | -6.981 | nHRing | 0 |
Solubility: LogP | 7.769 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 48.7242 |
nHD | 0 | BPOL | 33.1058 |
QED | 0.323 |
Synth | 1.882 |
Natural Product Likeliness | 0.208 |
NR-PPAR-gamma | 0.102 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.764 |
MDCK | 0.0000108 |
BBB | 0.109 |
PPB | 0.985723 |
VDSS | 3.936 |
FU | 0.0152659 |
CYP1A2-inh | 0.294 |
CYP1A2-sub | 0.193 |
CYP2c19-inh | 0.388 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.246 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.048 |
CL | 4.149 |
T12 | 0.069 |
hERG | 0.232 |
Ames | 0.007 |
ROA | 0.037 |
SkinSen | 0.952 |
Carcinogencity | 0.038 |
EI | 0.944 |
Respiratory | 0.482 |
NR-Aromatase | 0.045 |
Antiviral | Yes |
Prediction | 0.694911 |