Chemoinformaics analysis of Hexadeca methyl cyclo octasiloxane


Molecular Weight 593.24 nRot 0
Heavy Atom Molecular Weight 544.856 nRig 16
Exact Molecular Weight 592.15 nRing 1
Solubility: LogS -8.274 nHRing 1
Solubility: LogP 7.362 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 109.382
nHD 0 BPOL 185.562
QED 0.329
Synth 4.484
Natural Product Likeliness 0.012
NR-PPAR-gamma 0.005
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.952
HIA 0.995
CACO-2 -6.222
MDCK 0.000105232
BBB 0
PPB 1.18052
VDSS 4.091
FU 0.435216
CYP1A2-inh 0.169
CYP1A2-sub 0.969
CYP2c19-inh 0.866
CYP2c19-sub 0.968
CYP2c9-inh 0.882
CYP2c9-sub 0.982
CYP2d6-inh 0.002
CYP2d6-sub 0.942
CYP3a4-inh 0.54
CYP3a4-sub 0.049
CL 2.557
T12 0.1
hERG 0.459
Ames 0.026
ROA 0
SkinSen 0.949
Carcinogencity 0.021
EI 0.996
Respiratory 0.022
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.732915