Chemoinformaics analysis of HEXYL PALMITATE
Molecular Weight | 340.592 | nRot | 19 |
Heavy Atom Molecular Weight | 296.24 | nRig | 1 |
Exact Molecular Weight | 340.334 | nRing | 0 |
Solubility: LogS | -7.181 | nHRing | 0 |
Solubility: LogP | 9.133 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 67.6829 |
nHD | 0 | BPOL | 46.7451 |
QED | 0.179 |
Synth | 1.844 |
Natural Product Likeliness | 0.163 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.939 |
MDCK | 0.0000116 |
BBB | 0.05 |
PPB | 0.970494 |
VDSS | 2.777 |
FU | 0.014389 |
CYP1A2-inh | 0.172 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.331 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.281 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.293 |
CYP3a4-sub | 0.043 |
CL | 5.44 |
T12 | 0.126 |
hERG | 0.421 |
Ames | 0.004 |
ROA | 0.027 |
SkinSen | 0.963 |
Carcinogencity | 0.046 |
EI | 0.96 |
Respiratory | 0.85 |
NR-Aromatase | 0.105 |
Antiviral | No |
Prediction | 0.607941 |