Chemoinformaics analysis of 1,4,7,10,13,16-Hexaoxacyclooctadecane


Molecular Weight 264.318 nRot 0
Heavy Atom Molecular Weight 240.126 nRig 18
Exact Molecular Weight 264.157 nRing 1
Solubility: LogS 0.474 nHRing 1
Solubility: LogP -0.446 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 40.855
nHD 0 BPOL 34.493
QED 0.618
Synth 2.175
Natural Product Likeliness -0.272
NR-PPAR-gamma 0.038
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.618
MDCK 0.0000222
BBB 0.056
PPB 0.151698
VDSS 0.578
FU 0.469035
CYP1A2-inh 0.004
CYP1A2-sub 0.077
CYP2c19-inh 0.014
CYP2c19-sub 0.059
CYP2c9-inh 0.001
CYP2c9-sub 0.004
CYP2d6-inh 0.003
CYP2d6-sub 0.027
CYP3a4-inh 0.004
CYP3a4-sub 0.14
CL 3.107
T12 0.501
hERG 0.985
Ames 0.062
ROA 0.028
SkinSen 0.933
Carcinogencity 0.601
EI 0.991
Respiratory 0.004
NR-Aromatase 0.768
Antiviral Yes
Prediction 0.669945