Chemoinformaics analysis of HEPTAETHYLENE GLYCOL MONODODECYL ETHER


Molecular Weight 494.71 nRot 31
Heavy Atom Molecular Weight 440.278 nRig 0
Exact Molecular Weight 494.382 nRing 0
Solubility: LogS -3.168 nHRing 0
Solubility: LogP 3.423 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 85.8428
nHD 1 BPOL 66.3252
QED 0.145
Synth 2.236
Natural Product Likeliness 0.062
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.569
Pgp-sub 0.002
HIA 0
CACO-2 -4.737
MDCK 0.0000167
BBB 0.001
PPB 0.902732
VDSS 0.622
FU 0.0354169
CYP1A2-inh 0.011
CYP1A2-sub 0.059
CYP2c19-inh 0.093
CYP2c19-sub 0.048
CYP2c9-inh 0.239
CYP2c9-sub 0.004
CYP2d6-inh 0.001
CYP2d6-sub 0.003
CYP3a4-inh 0.035
CYP3a4-sub 0.057
CL 5.178
T12 0.252
hERG 0.994
Ames 0.043
ROA 0.054
SkinSen 0.961
Carcinogencity 0.6
EI 0.967
Respiratory 0.003
NR-Aromatase 0.746
Antiviral Yes
Prediction 0.595608