Chemoinformaics analysis of OCTAETHYLENEGLYCOL MONODODECYL ETHER


Molecular Weight 538.763 nRot 34
Heavy Atom Molecular Weight 480.299 nRig 0
Exact Molecular Weight 538.408 nRing 0
Solubility: LogS -3.06 nHRing 0
Solubility: LogP 3.173 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 92.652
nHD 1 BPOL 72.074
QED 0.122
Synth 2.291
Natural Product Likeliness 0.057
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.465
Pgp-sub 0.001
HIA 0
CACO-2 -4.735
MDCK 0.0000144
BBB 0.001
PPB 0.878902
VDSS 0.554
FU 0.0389054
CYP1A2-inh 0.006
CYP1A2-sub 0.049
CYP2c19-inh 0.06
CYP2c19-sub 0.046
CYP2c9-inh 0.175
CYP2c9-sub 0.002
CYP2d6-inh 0
CYP2d6-sub 0.002
CYP3a4-inh 0.029
CYP3a4-sub 0.057
CL 4.647
T12 0.219
hERG 0.997
Ames 0.034
ROA 0.047
SkinSen 0.964
Carcinogencity 0.612
EI 0.968
Respiratory 0.002
NR-Aromatase 0.688
Antiviral No
Prediction 0.527005