Chemoinformaics analysis of Cetyl salicylate
Molecular Weight | 362.554 | nRot | 16 |
Heavy Atom Molecular Weight | 324.25 | nRig | 7 |
Exact Molecular Weight | 362.282 | nRing | 1 |
Solubility: LogS | -6.588 | nHRing | 0 |
Solubility: LogP | 8.866 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 66.1541 |
nHD | 1 | BPOL | 40.7259 |
QED | 0.253 |
Synth | 1.926 |
Natural Product Likeliness | 0.054 |
NR-PPAR-gamma | 0.555 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.16 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.981 |
MDCK | 0.0000141 |
BBB | 0.054 |
PPB | 0.997679 |
VDSS | 3.508 |
FU | 0.00940713 |
CYP1A2-inh | 0.236 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.545 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.116 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.583 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.314 |
CYP3a4-sub | 0.054 |
CL | 6.178 |
T12 | 0.113 |
hERG | 0.177 |
Ames | 0.023 |
ROA | 0.009 |
SkinSen | 0.955 |
Carcinogencity | 0.067 |
EI | 0.985 |
Respiratory | 0.284 |
NR-Aromatase | 0.377 |
Antiviral | Yes |
Prediction | 0.639015 |