Chemoinformaics analysis of octadecyl 2-(2-octadecoxy-2-oxoethyl)sulfanylacetate


Molecular Weight 655.127 nRot 38
Heavy Atom Molecular Weight 576.503 nRig 2
Exact Molecular Weight 654.562 nRing 0
Solubility: LogS -8.106 nHRing 0
Solubility: LogP 14.638 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 123 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 124.918
nHD 0 BPOL 85.9181
QED 0.049
Synth 2.25
Natural Product Likeliness -0.135
NR-PPAR-gamma 0.017
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.039
HIA 0.004
CACO-2 -5.521
MDCK 0.00000421
BBB 0.001
PPB 1.0278
VDSS 3.961
FU 0.00638834
CYP1A2-inh 0.024
CYP1A2-sub 0.102
CYP2c19-inh 0.105
CYP2c19-sub 0.036
CYP2c9-inh 0.018
CYP2c9-sub 0.953
CYP2d6-inh 0.034
CYP2d6-sub 0.004
CYP3a4-inh 0.157
CYP3a4-sub 0.012
CL 5.44
T12 0.029
hERG 0.899
Ames 0.005
ROA 0.004
SkinSen 0.992
Carcinogencity 0.027
EI 0.924
Respiratory 0.552
NR-Aromatase 0.057
Antiviral No
Prediction 0.605174