Chemoinformaics analysis of HEXAETHYLENE GLYCOL MONODODECYL ETHER


Molecular Weight 450.657 nRot 28
Heavy Atom Molecular Weight 400.257 nRig 0
Exact Molecular Weight 450.356 nRing 0
Solubility: LogS -3.293 nHRing 0
Solubility: LogP 3.663 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 79.0337
nHD 1 BPOL 60.5764
QED 0.181
Synth 2.186
Natural Product Likeliness 0.068
NR-PPAR-gamma 0.049
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.667
Pgp-sub 0.003
HIA 0
CACO-2 -4.685
MDCK 0.0000191
BBB 0.002
PPB 0.918019
VDSS 0.698
FU 0.0320187
CYP1A2-inh 0.018
CYP1A2-sub 0.071
CYP2c19-inh 0.137
CYP2c19-sub 0.051
CYP2c9-inh 0.294
CYP2c9-sub 0.007
CYP2d6-inh 0.001
CYP2d6-sub 0.005
CYP3a4-inh 0.044
CYP3a4-sub 0.057
CL 5.772
T12 0.29
hERG 0.988
Ames 0.051
ROA 0.061
SkinSen 0.958
Carcinogencity 0.583
EI 0.966
Respiratory 0.005
NR-Aromatase 0.796
Antiviral Yes
Prediction 0.552526