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