Chemoinformaics analysis of 2-ETHYLHEXYL SALICYLATE


Molecular Weight 250.338 nRot 7
Heavy Atom Molecular Weight 228.162 nRig 7
Exact Molecular Weight 250.157 nRing 1
Solubility: LogS -4.233 nHRing 0
Solubility: LogP 5.031 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 42.1254
nHD 1 BPOL 24.6746
QED 0.749
Synth 2.401
Natural Product Likeliness 0.341
NR-PPAR-gamma 0.039
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.489
MDCK 0.0000234
BBB 0.2
PPB 0.97616
VDSS 1.097
FU 0.0203243
CYP1A2-inh 0.956
CYP1A2-sub 0.655
CYP2c19-inh 0.924
CYP2c19-sub 0.124
CYP2c9-inh 0.713
CYP2c9-sub 0.764
CYP2d6-inh 0.923
CYP2d6-sub 0.383
CYP3a4-inh 0.664
CYP3a4-sub 0.159
CL 9.678
T12 0.649
hERG 0.06
Ames 0.021
ROA 0.02
SkinSen 0.801
Carcinogencity 0.41
EI 0.983
Respiratory 0.214
NR-Aromatase 0.097
Antiviral Yes
Prediction 0.826166